2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone

C40H53NO — CID 143633475

IUPAC2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone
SMILESC=C1CCC(CC(=O)c2cccc(-c3ccc(/C(=N/C(=C)C4CCCC[C@@H]4C)C4CCCC[C@H](C)C4)c(C)c3)c2)CC1
InChIInChI=1S/C40H53NO/c1-27-17-19-32(20-18-27)25-39(42)35-15-10-14-33(26-35)34-21-22-38(30(4)24-34)40(36-13-8-6-11-28(2)23-36)41-31(5)37-16-9-7-12-29(37)3/h10,14-15,21-22,24,26,28-29,32,36-37H,1,5-9,11-13,16-20,23,25H2,2-4H3/b41-40+/t28-,29-,36?,37?/m0/s1
InChIKeyXWUGKGINRLCNBU-JVPTVGLBSA-N
MW563.87 g/mol
LogP11.33
Rot. Bonds8

About 2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone

2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone (PubChem CID 143633475) has the molecular formula C40H53NO and a molecular weight of 563.87 g/mol. Its IUPAC name is 2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone
PubChem CID143633475
Molecular FormulaC40H53NO
Molecular Weight563.87 g/mol
Exact Mass563.41
IUPAC Name2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone
SMILESC=C1CCC(CC(=O)c2cccc(-c3ccc(/C(=N/C(=C)C4CCCC[C@@H]4C)C4CCCC[C@H](C)C4)c(C)c3)c2)CC1
InChIInChI=1S/C40H53NO/c1-27-17-19-32(20-18-27)25-39(42)35-15-10-14-33(26-35)34-21-22-38(30(4)24-34)40(36-13-8-6-11-28(2)23-36)41-31(5)37-16-9-7-12-29(37)3/h10,14-15,21-22,24,26,28-29,32,36-37H,1,5-9,11-13,16-20,23,25H2,2-4H3/b41-40+/t28-,29-,36?,37?/m0/s1
InChIKeyXWUGKGINRLCNBU-JVPTVGLBSA-N
XLogP11.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.87
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[[3-[4-(2,2-difluoroethyl)phenyl]-3aH-indol-7-yl]methyl]-2-methylbenzoyl]cyclohexyl]-2-methylheptan-1-one
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2-methyl-1,4,6,7,8,9-hexakis-phenyl-2H-phenanthridin-3-one
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Dihydromethylindoloanthron
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9,10-Anthraquinone 9-cyclohexylimine
CID 129813914
phenyl-(3,3,7-trimethyl-4H-isoquinolin-1-yl)methanone
CID 134849290
(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate
CID 134877237
4-Methyl-7-phenyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,7,9,11,13,15-octaen-17-one
CID 134937423
6-Butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one
CID 142180031
1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one
CID 143812421
1-[4-[4-[[3-(3-fluoro-2,4-dimethylphenyl)-3aH-indol-7-yl]methyl]-2-methylbenzoyl]cyclohexyl]propan-1-one
CID 153611728
3-benzoyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3H-pyridine-4,6-dione
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(3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one
CID 11065223

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone?
The IUPAC name of 2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone (CID 143633475) is 2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone?
The canonical SMILES for 2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone is C=C1CCC(CC(=O)c2cccc(-c3ccc(/C(=N/C(=C)C4CCCC[C@@H]4C)C4CCCC[C@H](C)C4)c(C)c3)c2)CC1.
What is the InChIKey of 2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone?
The InChIKey is XWUGKGINRLCNBU-JVPTVGLBSA-N. The full InChI is InChI=1S/C40H53NO/c1-27-17-19-32(20-18-27)25-39(42)35-15-10-14-33(26-35)34-21-22-38(30(4)24-34)40(36-13-8-6-11-28(2)23-36)41-31(5)37-16-9-7-12-29(37)3/h10,14-15,21-22,24,26,28-29,32,36-37H,1,5-9,11-13,16-20,23,25H2,2-4H3/b41-40+/t28-,29-,36?,37?/m0/s1.
What are the key properties of 2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone?
2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone has a molecular weight of 563.87 g/mol, XLogP of 11.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 143633475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).