2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C23H26N2O3 — CID 46112624

IUPAC2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCNC(=O)C1c2ccccc2C(=O)N(C2CC2)C1c1cccc(C)c1
InChIInChI=1S/C23H26N2O3/c1-15-6-5-7-16(14-15)21-20(22(26)24-12-13-28-2)18-8-3-4-9-19(18)23(27)25(21)17-10-11-17/h3-9,14,17,20-21H,10-13H2,1-2H3,(H,24,26)
InChIKeyVTTLDSVQPFPUJU-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.20
Rot. Bonds6

About 2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46112624) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46112624
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCNC(=O)C1c2ccccc2C(=O)N(C2CC2)C1c1cccc(C)c1
InChIInChI=1S/C23H26N2O3/c1-15-6-5-7-16(14-15)21-20(22(26)24-12-13-28-2)18-8-3-4-9-19(18)23(27)25(21)17-10-11-17/h3-9,14,17,20-21H,10-13H2,1-2H3,(H,24,26)
InChIKeyVTTLDSVQPFPUJU-UHFFFAOYSA-N
XLogP3.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 46112624) is 2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COCCNC(=O)C1c2ccccc2C(=O)N(C2CC2)C1c1cccc(C)c1.
What is the InChIKey of 2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is VTTLDSVQPFPUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-15-6-5-7-16(14-15)21-20(22(26)24-12-13-28-2)18-8-3-4-9-19(18)23(27)25(21)17-10-11-17/h3-9,14,17,20-21H,10-13H2,1-2H3,(H,24,26).
What are the key properties of 2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 378.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46112624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).