4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile

C24H27N5 — CID 68942104

IUPAC4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(CN2CCC[C@H]3CCc4cccnc4[C@@H]32)nc2ccccc21
InChIInChI=1S/C24H27N5/c25-13-3-4-16-29-21-10-2-1-9-20(21)27-22(29)17-28-15-6-8-19-12-11-18-7-5-14-26-23(18)24(19)28/h1-2,5,7,9-10,14,19,24H,3-4,6,8,11-12,15-17H2/t19-,24+/m0/s1
InChIKeyFUVBBGJANXVUSV-YADARESESA-N
MW385.52 g/mol
LogP4.63
Rot. Bonds5

About 4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile

4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile (PubChem CID 68942104) has the molecular formula C24H27N5 and a molecular weight of 385.52 g/mol. Its IUPAC name is 4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
PubChem CID68942104
Molecular FormulaC24H27N5
Molecular Weight385.52 g/mol
Exact Mass385.23
IUPAC Name4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(CN2CCC[C@H]3CCc4cccnc4[C@@H]32)nc2ccccc21
InChIInChI=1S/C24H27N5/c25-13-3-4-16-29-21-10-2-1-9-20(21)27-22(29)17-28-15-6-8-19-12-11-18-7-5-14-26-23(18)24(19)28/h1-2,5,7,9-10,14,19,24H,3-4,6,8,11-12,15-17H2/t19-,24+/m0/s1
InChIKeyFUVBBGJANXVUSV-YADARESESA-N
XLogP4.63
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile with MolForge

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Related Compounds

4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butan-1-amine
CID 11856257
5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine
CID 86629229
4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine
CID 86629231
(4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 86629232
3-[2-(2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]quinolin-1-ylmethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 68941967
4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile
CID 68867463
(4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 68945912
3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile
CID 68871701
tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
CID 11855712
4-[2-(phenoxymethyl)benzimidazol-1-yl]butanenitrile
CID 82150424
N-methyl-N-[[1-[3-[methyl(pyridin-2-yl)amino]propyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 20846069
(4aR,10bR)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 68944303

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile (CID 68942104) is 4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile is N#CCCCn1c(CN2CCC[C@H]3CCc4cccnc4[C@@H]32)nc2ccccc21.
What is the InChIKey of 4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The InChIKey is FUVBBGJANXVUSV-YADARESESA-N. The full InChI is InChI=1S/C24H27N5/c25-13-3-4-16-29-21-10-2-1-9-20(21)27-22(29)17-28-15-6-8-19-12-11-18-7-5-14-26-23(18)24(19)28/h1-2,5,7,9-10,14,19,24H,3-4,6,8,11-12,15-17H2/t19-,24+/m0/s1.
What are the key properties of 4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 385.52 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 68942104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).