4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide

C49H43Cl2N9O7 — CID 159440781

About 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide

4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide (PubChem CID 159440781) has the molecular formula C49H43Cl2N9O7 and a molecular weight of 940.84 g/mol. Its IUPAC name is 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide
• PubChem CID: 159440781
• Molecular Formula: C49H43Cl2N9O7
• Molecular Weight: 940.84 g/mol
• Exact Mass: 939.27
• IUPAC Name: 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide
• SMILES: COc1ccc(CN2C(=O)C(C(=O)NC3CCCCC3)C(O)c3cccnc32)cc1.COc1ccc(Cn2c(=O)c(C#N)c(Cl)c3cccnc32)cc1.N#Cc1c(Cl)c2cccnc2[nH]c1=O
• InChI: InChI=1S/C23H27N3O4.C17H12ClN3O2.C9H4ClN3O/c1-30-17-11-9-15(10-12-17)14-26-21-18(8-5-13-24-21)20(27)19(23(26)29)22(28)25-16-6-3-2-4-7-16;1-23-12-6-4-11(5-7-12)10-21-16-13(3-2-8-20-16)15(18)14(9-19)17(21)22;10-7-5-2-1-3-12-8(5)13-9(14)6(7)4-11/h5,8-13,16,19-20,27H,2-4,6-7,14H2,1H3,(H,25,28);2-8H,10H2,1H3;1-3H,(H,12,13,14)
• InChIKey: LSDJKSYHMQCFRP-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 229.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.84
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide (CID 159440781) is 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide is COc1ccc(CN2C(=O)C(C(=O)NC3CCCCC3)C(O)c3cccnc32)cc1.COc1ccc(Cn2c(=O)c(C#N)c(Cl)c3cccnc32)cc1.N#Cc1c(Cl)c2cccnc2[nH]c1=O.

What is the InChIKey of 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide?

The InChIKey is LSDJKSYHMQCFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4.C17H12ClN3O2.C9H4ClN3O/c1-30-17-11-9-15(10-12-17)14-26-21-18(8-5-13-24-21)20(27)19(23(26)29)22(28)25-16-6-3-2-4-7-16;1-23-12-6-4-11(5-7-12)10-21-16-13(3-2-8-20-16)15(18)14(9-19)17(21)22;10-7-5-2-1-3-12-8(5)13-9(14)6(7)4-11/h5,8-13,16,19-20,27H,2-4,6-7,14H2,1H3,(H,25,28);2-8H,10H2,1H3;1-3H,(H,12,13,14).

What are the key properties of 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide?

4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide has a molecular weight of 940.84 g/mol, XLogP of 7.16, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 159440781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).