1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide

C26H24N4O3 — CID 18468744

IUPAC1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide
SMILESCOc1ccc(CNC(=O)CN(C(=O)c2ccc3ccnc(N)c3c2)c2ccccc2)cc1
InChIInChI=1S/C26H24N4O3/c1-33-22-11-7-18(8-12-22)16-29-24(31)17-30(21-5-3-2-4-6-21)26(32)20-10-9-19-13-14-28-25(27)23(19)15-20/h2-15H,16-17H2,1H3,(H2,27,28)(H,29,31)
InChIKeyVXOPHPQHZVASLI-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.79
Rot. Bonds7

About 1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide

1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide (PubChem CID 18468744) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide
PubChem CID18468744
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide
SMILESCOc1ccc(CNC(=O)CN(C(=O)c2ccc3ccnc(N)c3c2)c2ccccc2)cc1
InChIInChI=1S/C26H24N4O3/c1-33-22-11-7-18(8-12-22)16-29-24(31)17-30(21-5-3-2-4-6-21)26(32)20-10-9-19-13-14-28-25(27)23(19)15-20/h2-15H,16-17H2,1H3,(H2,27,28)(H,29,31)
InChIKeyVXOPHPQHZVASLI-UHFFFAOYSA-N
XLogP3.79
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 43814722
2-(N-acetyl-4-ethylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 113169241
N-(3-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 43814721
2-[N-(dimethylsulfamoyl)anilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2976396
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 978493
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519513
N-[(4-methoxyphenyl)methyl]-2-sulfanylacetamide
CID 58957123
4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3752101
2-(N-acetyl-2-methoxyanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 113173139
benzyl 2-[4-methoxy-N-(quinoline-4-carbonyl)anilino]acetate
CID 20871809
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 53279043

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide?
The IUPAC name of 1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide (CID 18468744) is 1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide.
What is the SMILES notation for 1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide?
The canonical SMILES for 1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide is COc1ccc(CNC(=O)CN(C(=O)c2ccc3ccnc(N)c3c2)c2ccccc2)cc1.
What is the InChIKey of 1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide?
The InChIKey is VXOPHPQHZVASLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-33-22-11-7-18(8-12-22)16-29-24(31)17-30(21-5-3-2-4-6-21)26(32)20-10-9-19-13-14-28-25(27)23(19)15-20/h2-15H,16-17H2,1H3,(H2,27,28)(H,29,31).
What are the key properties of 1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide?
1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide is sourced from PubChem (CID 18468744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).