2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C29H31N3O3 — CID 5322490

IUPAC2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C29H31N3O3/c1-19-9-8-14-25(30-19)31-28(33)26-23-12-6-7-13-24(23)29(34)32(21-10-4-3-5-11-21)27(26)20-15-17-22(35-2)18-16-20/h6-9,12-18,21,26-27H,3-5,10-11H2,1-2H3,(H,30,31,33)
InChIKeyJENKZPZRFLLTTE-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.65
Rot. Bonds5

About 2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 5322490) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID5322490
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C29H31N3O3/c1-19-9-8-14-25(30-19)31-28(33)26-23-12-6-7-13-24(23)29(34)32(21-10-4-3-5-11-21)27(26)20-15-17-22(35-2)18-16-20/h6-9,12-18,21,26-27H,3-5,10-11H2,1-2H3,(H,30,31,33)
InChIKeyJENKZPZRFLLTTE-UHFFFAOYSA-N
XLogP5.65
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 5322490) is 2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of 2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is JENKZPZRFLLTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-19-9-8-14-25(30-19)31-28(33)26-23-12-6-7-13-24(23)29(34)32(21-10-4-3-5-11-21)27(26)20-15-17-22(35-2)18-16-20/h6-9,12-18,21,26-27H,3-5,10-11H2,1-2H3,(H,30,31,33).
What are the key properties of 2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 5322490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).