N-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C29H29ClN2O3 — CID 22334070

IUPACN-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3cccc(Cl)c3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C29H29ClN2O3/c1-35-23-16-14-19(15-17-23)27-26(28(33)31-21-9-7-8-20(30)18-21)24-12-5-6-13-25(24)29(34)32(27)22-10-3-2-4-11-22/h5-9,12-18,22,26-27H,2-4,10-11H2,1H3,(H,31,33)
InChIKeyJSTCMTWXUBCAOR-UHFFFAOYSA-N
MW489.02 g/mol
LogP6.60
Rot. Bonds5

About N-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22334070) has the molecular formula C29H29ClN2O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22334070
Molecular FormulaC29H29ClN2O3
Molecular Weight489.02 g/mol
Exact Mass488.19
IUPAC NameN-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3cccc(Cl)c3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C29H29ClN2O3/c1-35-23-16-14-19(15-17-23)27-26(28(33)31-21-9-7-8-20(30)18-21)24-12-5-6-13-25(24)29(34)32(27)22-10-3-2-4-11-22/h5-9,12-18,22,26-27H,2-4,10-11H2,1H3,(H,31,33)
InChIKeyJSTCMTWXUBCAOR-UHFFFAOYSA-N
XLogP6.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 22334070) is N-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)Nc3cccc(Cl)c3)c3ccccc3C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is JSTCMTWXUBCAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O3/c1-35-23-16-14-19(15-17-23)27-26(28(33)31-21-9-7-8-20(30)18-21)24-12-5-6-13-25(24)29(34)32(27)22-10-3-2-4-11-22/h5-9,12-18,22,26-27H,2-4,10-11H2,1H3,(H,31,33).
What are the key properties of N-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22334070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).