4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one

C27H33NO — CID 159040050

IUPAC4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)C1[C@H]2CN(C3CCC(c4ccccc4)CC3)C[C@@H]12
InChIInChI=1S/C27H33NO/c29-26(13-7-10-20-8-3-1-4-9-20)27-24-18-28(19-25(24)27)23-16-14-22(15-17-23)21-11-5-2-6-12-21/h1-6,8-9,11-12,22-25,27H,7,10,13-19H2/t22?,23?,24-,25+,27?
InChIKeyJVYBXJIEHNFXGN-ZGINQQNBSA-N
MW387.57 g/mol
LogP5.48
Rot. Bonds7

About 4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one

4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one (PubChem CID 159040050) has the molecular formula C27H33NO and a molecular weight of 387.57 g/mol. Its IUPAC name is 4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one
PubChem CID159040050
Molecular FormulaC27H33NO
Molecular Weight387.57 g/mol
Exact Mass387.26
IUPAC Name4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)C1[C@H]2CN(C3CCC(c4ccccc4)CC3)C[C@@H]12
InChIInChI=1S/C27H33NO/c29-26(13-7-10-20-8-3-1-4-9-20)27-24-18-28(19-25(24)27)23-16-14-22(15-17-23)21-11-5-2-6-12-21/h1-6,8-9,11-12,22-25,27H,7,10,13-19H2/t22?,23?,24-,25+,27?
InChIKeyJVYBXJIEHNFXGN-ZGINQQNBSA-N
XLogP5.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one with MolForge

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Related Compounds

oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine
CID 90483695
(1R,5S)-N-[2-(3-chlorophenyl)ethyl]-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 66550489
1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione
CID 159409665
2-[1-(4-phenylcyclohexyl)azetidin-3-yl]propanoic acid
CID 116684623
3-methyl-1-(4-phenylcyclohexyl)azetidine
CID 90791432
1-cyclohexyl-4-phenylbutan-1-one
CID 11481636
[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone
CID 123444138
(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine
CID 11682970
1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one
CID 160861580
1-(3-cyclopropylphenyl)-4-phenylbutan-1-ol
CID 79980245
[(3S)-1-(4-phenylcyclohexyl)piperidin-3-yl]methanol
CID 26458344
carbonic acid;1-[2-[4-(4-cyclopropylphenyl)phenyl]phenyl]-4-phenylbutan-1-ol
CID 118510478

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one (CID 159040050) is 4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one is O=C(CCCc1ccccc1)C1[C@H]2CN(C3CCC(c4ccccc4)CC3)C[C@@H]12.
What is the InChIKey of 4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one?
The InChIKey is JVYBXJIEHNFXGN-ZGINQQNBSA-N. The full InChI is InChI=1S/C27H33NO/c29-26(13-7-10-20-8-3-1-4-9-20)27-24-18-28(19-25(24)27)23-16-14-22(15-17-23)21-11-5-2-6-12-21/h1-6,8-9,11-12,22-25,27H,7,10,13-19H2/t22?,23?,24-,25+,27?.
What are the key properties of 4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one?
4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one has a molecular weight of 387.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one is sourced from PubChem (CID 159040050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).