N-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C24H30N2O5 — CID 3238896

IUPACN-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccc(OC)cc1
InChIInChI=1S/C24H30N2O5/c1-6-7-12-25-23(27)21-17-13-19(30-4)20(31-5)14-18(17)24(28)26(2)22(21)15-8-10-16(29-3)11-9-15/h8-11,13-14,21-22H,6-7,12H2,1-5H3,(H,25,27)
InChIKeyAKUVVNKLSNUFNJ-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.54
Rot. Bonds8

About N-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 3238896) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is N-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID3238896
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC NameN-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccc(OC)cc1
InChIInChI=1S/C24H30N2O5/c1-6-7-12-25-23(27)21-17-13-19(30-4)20(31-5)14-18(17)24(28)26(2)22(21)15-8-10-16(29-3)11-9-15/h8-11,13-14,21-22H,6-7,12H2,1-5H3,(H,25,27)
InChIKeyAKUVVNKLSNUFNJ-UHFFFAOYSA-N
XLogP3.54
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 3238896) is N-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccc(OC)cc1.
What is the InChIKey of N-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is AKUVVNKLSNUFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-6-7-12-25-23(27)21-17-13-19(30-4)20(31-5)14-18(17)24(28)26(2)22(21)15-8-10-16(29-3)11-9-15/h8-11,13-14,21-22H,6-7,12H2,1-5H3,(H,25,27).
What are the key properties of N-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 426.51 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 3238896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).