UIP

(1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE

Created:	2003-06-26
Last modified:	2011-06-04

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2 entries where UIP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	5
Bond Count	68
Aromatic Bond Count	12

2D diagram of UIP

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Chemical Component Summary
Name	(1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE
Systematic Name (OpenEye OEToolkits)	4-[(1R,3aS,4R,5S,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
Formula	C₂₆ H₃₀ N₄ O₃
Molecular Weight	446.541
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1N(C(CC)C4C1C(c2ccc(C(=[N@H])N)cc2)N3CCCC34)Cc5ccc6OCOc6c5
SMILES	CACTVS	3.341	CC[CH]1[CH]2[CH]3CCCN3[CH]([CH]2C(=O)N1Cc4ccc5OCOc5c4)c6ccc(cc6)C(N)=N
SMILES	OpenEye OEToolkits	1.5.0	CCC1C2C3CCCN3C(C2C(=O)N1Cc4ccc5c(c4)OCO5)c6ccc(cc6)C(=N)N
Canonical SMILES	CACTVS	3.341	CC[C@@H]1[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C(=O)N1Cc4ccc5OCOc5c4)c6ccc(cc6)C(N)=N
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@@H]1[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C(=O)N1Cc4ccc5c(c4)OCO5)c6ccc(cc6)C(=N)N
InChI	InChI	1.03	InChI=1S/C26H30N4O3/c1-2-18-22-19-4-3-11-29(19)24(16-6-8-17(9-7-16)25(27)28)23(22)26(31)30(18)13-15-5-10-20-21(12-15)33-14-32-20/h5-10,12,18-19,22-24H,2-4,11,13-14H2,1H3,(H3,27,28)/t18-,19+,22+,23+,24+/m1/s1
InChIKey	InChI	1.03	RCAUWWFTOCHSJH-KEXZDOINSA-N

Related Resource References

Resource Name	Reference
PubChem	5326921

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