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

C40H61NO — CID 90970409

IUPAC1-[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
SMILESC=C(C1=CCCC(C)CC2=C1C(CCC(=O)CCC1CCC(CC=CCC(C)=CC)C1)=NC(C)C2C)C1CCCCC1
InChIInChI=1S/C40H61NO/c1-7-28(2)14-11-12-16-33-20-21-34(27-33)22-23-36(42)24-25-39-40-37(31(5)35-17-9-8-10-18-35)19-13-15-29(3)26-38(40)30(4)32(6)41-39/h7,11-12,19,29-30,32-35H,5,8-10,13-18,20-27H2,1-4,6H3
InChIKeyYMZSWYHUHOQOKI-UHFFFAOYSA-N
MW571.93 g/mol
LogP11.49
Rot. Bonds12

About 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

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 (PubChem CID 90970409) has the molecular formula C40H61NO and a molecular weight of 571.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID90970409
Molecular FormulaC40H61NO
Molecular Weight571.93 g/mol
Exact Mass571.48
IUPAC Name1-[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
SMILESC=C(C1=CCCC(C)CC2=C1C(CCC(=O)CCC1CCC(CC=CCC(C)=CC)C1)=NC(C)C2C)C1CCCCC1
InChIInChI=1S/C40H61NO/c1-7-28(2)14-11-12-16-33-20-21-34(27-33)22-23-36(42)24-25-39-40-37(31(5)35-17-9-8-10-18-35)19-13-15-29(3)26-38(40)30(4)32(6)41-39/h7,11-12,19,29-30,32-35H,5,8-10,13-18,20-27H2,1-4,6H3
InChIKeyYMZSWYHUHOQOKI-UHFFFAOYSA-N
XLogP11.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.93
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C1=CCCC(C)CC2=C1C(CCC(=O)CCC1CCC(CC=CCC(C)=CC)C1)=NC(C)C2C)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is YMZSWYHUHOQOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61NO/c1-7-28(2)14-11-12-16-33-20-21-34(27-33)22-23-36(42)24-25-39-40-37(31(5)35-17-9-8-10-18-35)19-13-15-29(3)26-38(40)30(4)32(6)41-39/h7,11-12,19,29-30,32-35H,5,8-10,13-18,20-27H2,1-4,6H3.
What are the key properties of 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?
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 has a molecular weight of 571.93 g/mol, XLogP of 11.49, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90970409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).