(Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine

C31H38N6 — CID 58727857

IUPAC(Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine
SMILES[C-]#[N+]/N=C(/C)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIInChI=1S/C31H38N6/c1-23-33-29-11-7-8-12-30(29)37(23)28-21-26-13-14-27(22-28)36(26)20-17-31(25-9-5-4-6-10-25)15-18-35(19-16-31)24(2)34-32-3/h4-12,26-28H,13-22H2,1-2H3/b34-24-/t26-,27+,28?
InChIKeyRCRFFXYOIPHKCS-WZLVNTENSA-N
MW494.69 g/mol
LogP6.19
Rot. Bonds5

About (Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine

(Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine (PubChem CID 58727857) has the molecular formula C31H38N6 and a molecular weight of 494.69 g/mol. Its IUPAC name is (Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine.

Molecular Properties

Compound Name(Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine
PubChem CID58727857
Molecular FormulaC31H38N6
Molecular Weight494.69 g/mol
Exact Mass494.32
IUPAC Name(Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine
SMILES[C-]#[N+]/N=C(/C)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIInChI=1S/C31H38N6/c1-23-33-29-11-7-8-12-30(29)37(23)28-21-26-13-14-27(22-28)36(26)20-17-31(25-9-5-4-6-10-25)15-18-35(19-16-31)24(2)34-32-3/h4-12,26-28H,13-22H2,1-2H3/b34-24-/t26-,27+,28?
InChIKeyRCRFFXYOIPHKCS-WZLVNTENSA-N
XLogP6.19
TPSA41.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine with MolForge

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Related Compounds

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N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
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1-Benzyl-2-methylbenzimidazole
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1-methyl-2-(2-phenylvinyl)-1H-benzimidazole
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2-butyl-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole
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1,2-dibenzyl-1H-1,3-benzodiazole
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1-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1H-pyrrolo[3',2':5,6]pyrido[1,2-a]benzimidazole-5-carbonitrile
CID 3159270
1-(4-Methylbenzyl)-2-(4-methylphenyl)-1h-benzimidazole
CID 15552557
1-[4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 25132603
N-Methyl-N-{2-methyl-4-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]-2-phenylbutyl}benzenesulfonamide
CID 50942877

Frequently Asked Questions

What is the IUPAC name of (Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine?
The IUPAC name of (Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine (CID 58727857) is (Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine.
What is the SMILES notation for (Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine?
The canonical SMILES for (Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine is [C-]#[N+]/N=C(/C)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1.
What is the InChIKey of (Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine?
The InChIKey is RCRFFXYOIPHKCS-WZLVNTENSA-N. The full InChI is InChI=1S/C31H38N6/c1-23-33-29-11-7-8-12-30(29)37(23)28-21-26-13-14-27(22-28)36(26)20-17-31(25-9-5-4-6-10-25)15-18-35(19-16-31)24(2)34-32-3/h4-12,26-28H,13-22H2,1-2H3/b34-24-/t26-,27+,28?.
What are the key properties of (Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine?
(Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine has a molecular weight of 494.69 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-isocyano-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanimine is sourced from PubChem (CID 58727857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).