N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

C21H28N2O4 — CID 71566300

IUPACN-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)NCC2CCCCC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H28N2O4/c1-4-23-13-17(20(24)22-12-14-8-6-5-7-9-14)15-10-18(26-2)19(27-3)11-16(15)21(23)25/h10-11,13-14H,4-9,12H2,1-3H3,(H,22,24)
InChIKeyPCGJDEADFPLLNN-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.35
Rot. Bonds6

About N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (PubChem CID 71566300) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
PubChem CID71566300
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC NameN-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)NCC2CCCCC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H28N2O4/c1-4-23-13-17(20(24)22-12-14-8-6-5-7-9-14)15-10-18(26-2)19(27-3)11-16(15)21(23)25/h10-11,13-14H,4-9,12H2,1-3H3,(H,22,24)
InChIKeyPCGJDEADFPLLNN-UHFFFAOYSA-N
XLogP3.35
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566629
N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566389
2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 22422707
2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one
CID 71565996
N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 3237553
2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid
CID 129111234
4,6-dichloro-N-(cycloheptylmethyl)-1-ethylindole-3-carboxamide
CID 58011331
2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 71565998
2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 129111305
CID 89144935
CID 89144935
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzamide
CID 2666780
N-(2-ethoxyphenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 22422723

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (CID 71566300) is N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is CCn1cc(C(=O)NCC2CCCCC2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The InChIKey is PCGJDEADFPLLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-4-23-13-17(20(24)22-12-14-8-6-5-7-9-14)15-10-18(26-2)19(27-3)11-16(15)21(23)25/h10-11,13-14H,4-9,12H2,1-3H3,(H,22,24).
What are the key properties of N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 71566300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).