2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide

C33H38N2O3 — CID 22334063

IUPAC2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)N(C)c3ccc(C(C)C)cc3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C33H38N2O3/c1-22(2)23-14-18-25(19-15-23)34(3)33(37)30-28-12-8-9-13-29(28)32(36)35(26-10-6-5-7-11-26)31(30)24-16-20-27(38-4)21-17-24/h8-9,12-22,26,30-31H,5-7,10-11H2,1-4H3
InChIKeyLGZHZEJPGSBDRV-UHFFFAOYSA-N
MW510.68 g/mol
LogP7.09
Rot. Bonds6

About 2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide

2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22334063) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22334063
Molecular FormulaC33H38N2O3
Molecular Weight510.68 g/mol
Exact Mass510.29
IUPAC Name2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)N(C)c3ccc(C(C)C)cc3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C33H38N2O3/c1-22(2)23-14-18-25(19-15-23)34(3)33(37)30-28-12-8-9-13-29(28)32(36)35(26-10-6-5-7-11-26)31(30)24-16-20-27(38-4)21-17-24/h8-9,12-22,26,30-31H,5-7,10-11H2,1-4H3
InChIKeyLGZHZEJPGSBDRV-UHFFFAOYSA-N
XLogP7.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 22334063) is 2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)N(C)c3ccc(C(C)C)cc3)c3ccccc3C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of 2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is LGZHZEJPGSBDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-22(2)23-14-18-25(19-15-23)34(3)33(37)30-28-12-8-9-13-29(28)32(36)35(26-10-6-5-7-11-26)31(30)24-16-20-27(38-4)21-17-24/h8-9,12-22,26,30-31H,5-7,10-11H2,1-4H3.
What are the key properties of 2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 510.68 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22334063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).