N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

C27H25N3O4 — CID 22333713

IUPACN-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1ccccc1-n1cc(C(=O)NCC(=O)N(C)Cc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C27H25N3O4/c1-29(17-19-10-4-3-5-11-19)25(31)16-28-26(32)22-18-30(23-14-8-9-15-24(23)34-2)27(33)21-13-7-6-12-20(21)22/h3-15,18H,16-17H2,1-2H3,(H,28,32)
InChIKeyFGURAYJJUALAEG-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.39
Rot. Bonds7

About N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 22333713) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID22333713
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC NameN-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1ccccc1-n1cc(C(=O)NCC(=O)N(C)Cc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C27H25N3O4/c1-29(17-19-10-4-3-5-11-19)25(31)16-28-26(32)22-18-30(23-14-8-9-15-24(23)34-2)27(33)21-13-7-6-12-20(21)22/h3-15,18H,16-17H2,1-2H3,(H,28,32)
InChIKeyFGURAYJJUALAEG-UHFFFAOYSA-N
XLogP3.39
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (CID 22333713) is N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is COc1ccccc1-n1cc(C(=O)NCC(=O)N(C)Cc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is FGURAYJJUALAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-29(17-19-10-4-3-5-11-19)25(31)16-28-26(32)22-18-30(23-14-8-9-15-24(23)34-2)27(33)21-13-7-6-12-20(21)22/h3-15,18H,16-17H2,1-2H3,(H,28,32).
What are the key properties of N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 22333713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).