N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide

C30H27ClN4O4 — CID 71766635

About N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide (PubChem CID 71766635) has the molecular formula C30H27ClN4O4 and a molecular weight of 543.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide
• PubChem CID: 71766635
• Molecular Formula: C30H27ClN4O4
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.17
• IUPAC Name: N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide
• SMILES: CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c4c(cnc32)-c2ccccc2CO4)C1
• InChI: InChI=1S/C30H27ClN4O4/c1-30(2)16-34(17-30)25(36)14-35-27-22(26-24(13-32-27)21-6-4-3-5-19(21)15-39-26)11-23(29(35)38)28(37)33-12-18-7-9-20(31)10-8-18/h3-11,13H,12,14-17H2,1-2H3,(H,33,37)
• InChIKey: LMWULGGKOPWLHN-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide (CID 71766635) is N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide is CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c4c(cnc32)-c2ccccc2CO4)C1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide?

The InChIKey is LMWULGGKOPWLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O4/c1-30(2)16-34(17-30)25(36)14-35-27-22(26-24(13-32-27)21-6-4-3-5-19(21)15-39-26)11-23(29(35)38)28(37)33-12-18-7-9-20(31)10-8-18/h3-11,13H,12,14-17H2,1-2H3,(H,33,37).

What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide?

N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide has a molecular weight of 543.02 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide is sourced from PubChem (CID 71766635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).