N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

C20H26N2O4 — CID 71566389

IUPACN-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCCCNC(=O)c1cn(CC2CC2)c(=O)c2cc(OC)c(OC)cc12
InChIInChI=1S/C20H26N2O4/c1-4-5-8-21-19(23)16-12-22(11-13-6-7-13)20(24)15-10-18(26-3)17(25-2)9-14(15)16/h9-10,12-13H,4-8,11H2,1-3H3,(H,21,23)
InChIKeyIIOMJONHWOLKGG-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.96
Rot. Bonds8

About N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (PubChem CID 71566389) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
PubChem CID71566389
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC NameN-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCCCNC(=O)c1cn(CC2CC2)c(=O)c2cc(OC)c(OC)cc12
InChIInChI=1S/C20H26N2O4/c1-4-5-8-21-19(23)16-12-22(11-13-6-7-13)20(24)15-10-18(26-3)17(25-2)9-14(15)16/h9-10,12-13H,4-8,11H2,1-3H3,(H,21,23)
InChIKeyIIOMJONHWOLKGG-UHFFFAOYSA-N
XLogP2.96
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-6,7-dimethoxy-1-oxo-N-pentylisoquinoline-4-carboxamide
CID 71565543
N-(cyclopropylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566629
N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566300
N-[3-(dipropylamino)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 22422524
N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 15996107
N-butyl-4,5-dimethoxy-2-methylbenzamide
CID 110763563
2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 22422707
N-(2,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 15992906
N-hexyl-2,4,5-trimethoxybenzamide
CID 32646107
N-butyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 90909354
N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 3237553
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 3236581

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (CID 71566389) is N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is CCCCNC(=O)c1cn(CC2CC2)c(=O)c2cc(OC)c(OC)cc12.
What is the InChIKey of N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The InChIKey is IIOMJONHWOLKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-4-5-8-21-19(23)16-12-22(11-13-6-7-13)20(24)15-10-18(26-3)17(25-2)9-14(15)16/h9-10,12-13H,4-8,11H2,1-3H3,(H,21,23).
What are the key properties of N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 71566389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).