(3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

C27H35N3O — CID 10112700

IUPAC(3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1N[C@H]2CCCC[C@H]2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H35N3O/c31-27-28-25-13-7-8-14-26(25)30(27)23-15-18-29(19-16-23)20-17-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,23-26H,7-8,13-20H2,(H,28,31)/t25-,26+/m0/s1
InChIKeyOQAUWTYZPSDQCA-IZZNHLLZSA-N
MW417.60 g/mol
LogP5.01
Rot. Bonds6

About (3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

(3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 10112700) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is (3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name(3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID10112700
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name(3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1N[C@H]2CCCC[C@H]2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H35N3O/c31-27-28-25-13-7-8-14-26(25)30(27)23-15-18-29(19-16-23)20-17-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,23-26H,7-8,13-20H2,(H,28,31)/t25-,26+/m0/s1
InChIKeyOQAUWTYZPSDQCA-IZZNHLLZSA-N
XLogP5.01
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one with MolForge

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Related Compounds

1-(3,3-diphenylpropyl)azepane;hydrochloride
CID 3084164
1-(3,3-diphenylpropyl)-4-ethenylpiperidine
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(3S)-1-(3,3-diphenylpropyl)pyrrolidin-3-amine
CID 58636592
1-acetyl-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]benzimidazol-2-one
CID 10297842
3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-quinolin-2-one
CID 91475456
(3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 59025410
1-(3,3-diphenylpropyl)piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 22254650
N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-N-methylbenzamide
CID 18381967
benzyl 1-(3,3-diphenylpropyl)piperidine-4-carboxylate
CID 25223025
3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 13034669
N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 25205927
1-(3,3-diphenylpropyl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 25223132

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of (3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 10112700) is (3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for (3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for (3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is O=C1N[C@H]2CCCC[C@H]2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is OQAUWTYZPSDQCA-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H35N3O/c31-27-28-25-13-7-8-14-26(25)30(27)23-15-18-29(19-16-23)20-17-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,23-26H,7-8,13-20H2,(H,28,31)/t25-,26+/m0/s1.
What are the key properties of (3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
(3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 417.60 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 10112700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).