1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol

C25H32N8O — CID 170073747

IUPAC1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
SMILESC/C(N)=C/C=C(\N)Nc1ccc2ncn(-c3ccc(C(C)O)c(N4CCC5NCCC54)n3)c2c1
InChIInChI=1S/C25H32N8O/c1-15(26)3-7-23(27)30-17-4-6-19-22(13-17)33(14-29-19)24-8-5-18(16(2)34)25(31-24)32-12-10-20-21(32)9-11-28-20/h3-8,13-14,16,20-21,28,30,34H,9-12,26-27H2,1-2H3/b15-3-,23-7+
InChIKeyHRCAWQXYTMMLJR-VAGMSUGYSA-N
MW460.59 g/mol
LogP2.49
Rot. Bonds6

About 1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol

1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol (PubChem CID 170073747) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
PubChem CID170073747
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
SMILESC/C(N)=C/C=C(\N)Nc1ccc2ncn(-c3ccc(C(C)O)c(N4CCC5NCCC54)n3)c2c1
InChIInChI=1S/C25H32N8O/c1-15(26)3-7-23(27)30-17-4-6-19-22(13-17)33(14-29-19)24-8-5-18(16(2)34)25(31-24)32-12-10-20-21(32)9-11-28-20/h3-8,13-14,16,20-21,28,30,34H,9-12,26-27H2,1-2H3/b15-3-,23-7+
InChIKeyHRCAWQXYTMMLJR-VAGMSUGYSA-N
XLogP2.49
TPSA130.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol with MolForge

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Related Compounds

1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile
CID 168992018
1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone
CID 170073559
1-[6-(6-bromobenzimidazol-1-yl)-2-pyrazol-1-yl-3-pyridinyl]ethanol
CID 172516652
1-[3-[(1S)-1-hydroxyethyl]-6-[6-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991715
1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid
CID 168991514
1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
CID 168992092
1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
CID 170073488
2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one
CID 168991682
1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991442
(1S)-1-[2-[3-(1-fluoroethyl)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol
CID 168991681
1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991407
1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991440

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?
The IUPAC name of 1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol (CID 170073747) is 1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol.
What is the SMILES notation for 1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?
The canonical SMILES for 1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol is C/C(N)=C/C=C(\N)Nc1ccc2ncn(-c3ccc(C(C)O)c(N4CCC5NCCC54)n3)c2c1.
What is the InChIKey of 1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?
The InChIKey is HRCAWQXYTMMLJR-VAGMSUGYSA-N. The full InChI is InChI=1S/C25H32N8O/c1-15(26)3-7-23(27)30-17-4-6-19-22(13-17)33(14-29-19)24-8-5-18(16(2)34)25(31-24)32-12-10-20-21(32)9-11-28-20/h3-8,13-14,16,20-21,28,30,34H,9-12,26-27H2,1-2H3/b15-3-,23-7+.
What are the key properties of 1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?
1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol has a molecular weight of 460.59 g/mol, XLogP of 2.49, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 170073747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).