6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one

C45H69NO — CID 123909049

IUPAC6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one
SMILESCC=C(C(C)CC(=O)CCC1=NC=C2CC(C3C=CC=C(C4C=CCCC4C)CC3C)C(C)C(CCC)C2C1)C1CCC(CC)CC1
InChIInChI=1S/C45H69NO/c1-8-14-43-33(7)44(42-18-13-16-36(25-31(42)5)41-17-12-11-15-30(41)4)27-37-29-46-38(28-45(37)43)23-24-39(47)26-32(6)40(10-3)35-21-19-34(9-2)20-22-35/h10,12-13,16-18,29-35,41-45H,8-9,11,14-15,19-28H2,1-7H3
InChIKeyZXLRWDUFOKXHFQ-UHFFFAOYSA-N
MW640.05 g/mol
LogP12.68
Rot. Bonds12

About 6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one

6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one (PubChem CID 123909049) has the molecular formula C45H69NO and a molecular weight of 640.05 g/mol. Its IUPAC name is 6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one.

Molecular Properties

Compound Name6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one
PubChem CID123909049
Molecular FormulaC45H69NO
Molecular Weight640.05 g/mol
Exact Mass639.54
IUPAC Name6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one
SMILESCC=C(C(C)CC(=O)CCC1=NC=C2CC(C3C=CC=C(C4C=CCCC4C)CC3C)C(C)C(CCC)C2C1)C1CCC(CC)CC1
InChIInChI=1S/C45H69NO/c1-8-14-43-33(7)44(42-18-13-16-36(25-31(42)5)41-17-12-11-15-30(41)4)27-37-29-46-38(28-45(37)43)23-24-39(47)26-32(6)40(10-3)35-21-19-34(9-2)20-22-35/h10,12-13,16-18,29-35,41-45H,8-9,11,14-15,19-28H2,1-7H3
InChIKeyZXLRWDUFOKXHFQ-UHFFFAOYSA-N
XLogP12.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.05
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one?
The IUPAC name of 6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one (CID 123909049) is 6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one.
What is the SMILES notation for 6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one?
The canonical SMILES for 6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one is CC=C(C(C)CC(=O)CCC1=NC=C2CC(C3C=CC=C(C4C=CCCC4C)CC3C)C(C)C(CCC)C2C1)C1CCC(CC)CC1.
What is the InChIKey of 6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one?
The InChIKey is ZXLRWDUFOKXHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69NO/c1-8-14-43-33(7)44(42-18-13-16-36(25-31(42)5)41-17-12-11-15-30(41)4)27-37-29-46-38(28-45(37)43)23-24-39(47)26-32(6)40(10-3)35-21-19-34(9-2)20-22-35/h10,12-13,16-18,29-35,41-45H,8-9,11,14-15,19-28H2,1-7H3.
What are the key properties of 6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one?
6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one has a molecular weight of 640.05 g/mol, XLogP of 12.68, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylcyclohexyl)-5-methyl-1-[6-methyl-7-[7-methyl-5-(6-methylcyclohex-2-en-1-yl)cyclohepta-2,4-dien-1-yl]-5-propyl-4,4a,5,6,7,8-hexahydroisoquinolin-3-yl]oct-6-en-3-one is sourced from PubChem (CID 123909049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).