1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one

C28H37NO — CID 91567738

IUPAC1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one
SMILESCCC(=O)C1C=C/C(=N\C2CCC3CC(C4C=C(C)CCC4)=CC=CC3=C2C)CC1
InChIInChI=1S/C28H37NO/c1-4-28(30)21-11-14-25(15-12-21)29-27-16-13-24-18-23(9-6-10-26(24)20(27)3)22-8-5-7-19(2)17-22/h6,9-11,14,17,21-22,24,27H,4-5,7-8,12-13,15-16,18H2,1-3H3/b29-25+
InChIKeyLWIRDUVBECVMTH-XLVZBRSZSA-N
MW403.61 g/mol
LogP7.10
Rot. Bonds4

About 1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one

1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one (PubChem CID 91567738) has the molecular formula C28H37NO and a molecular weight of 403.61 g/mol. Its IUPAC name is 1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one
PubChem CID91567738
Molecular FormulaC28H37NO
Molecular Weight403.61 g/mol
Exact Mass403.29
IUPAC Name1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one
SMILESCCC(=O)C1C=C/C(=N\C2CCC3CC(C4C=C(C)CCC4)=CC=CC3=C2C)CC1
InChIInChI=1S/C28H37NO/c1-4-28(30)21-11-14-25(15-12-21)29-27-16-13-24-18-23(9-6-10-26(24)20(27)3)22-8-5-7-19(2)17-22/h6,9-11,14,17,21-22,24,27H,4-5,7-8,12-13,15-16,18H2,1-3H3/b29-25+
InChIKeyLWIRDUVBECVMTH-XLVZBRSZSA-N
XLogP7.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 57.10
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'}

Analyze 1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone
CID 90954166
1-[10-(1-Cyclohexylethenyl)-3,4,6-trimethyl-3,4,5,6,7,8-hexahydrocycloocta[c]pyridin-1-yl]-5-[3-(5-methylhepta-2,5-dienyl)cyclopentyl]pentan-3-one
CID 90970409
4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one
CID 91129636
4-[[(3,7-Dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one
CID 91404917
4-[1-[[4-[(4-Imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one
CID 123457353
9-methyl-2,3,9a,10a-tetrahydro-1H-acridin-4-one
CID 123757263
2-Butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one
CID 142121861
(3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane
CID 143495123
5-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylcyclohexa-2,5-dien-1-one
CID 146175595
1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone
CID 167279757
(4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one
CID 10938999
1-[6-[4-(2,3-Dihydropyridin-6-yl)butyl]-5-methyl-2,3,4,5-tetrahydropyridin-4-yl]heptan-2-one
CID 141840836

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one?
The IUPAC name of 1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one (CID 91567738) is 1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one is CCC(=O)C1C=C/C(=N\C2CCC3CC(C4C=C(C)CCC4)=CC=CC3=C2C)CC1.
What is the InChIKey of 1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one?
The InChIKey is LWIRDUVBECVMTH-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H37NO/c1-4-28(30)21-11-14-25(15-12-21)29-27-16-13-24-18-23(9-6-10-26(24)20(27)3)22-8-5-7-19(2)17-22/h6,9-11,14,17,21-22,24,27H,4-5,7-8,12-13,15-16,18H2,1-3H3/b29-25+.
What are the key properties of 1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one?
1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one has a molecular weight of 403.61 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one is sourced from PubChem (CID 91567738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).