2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol

C44H48Cl2N8O9 — CID 158620048

About 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol

2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol (PubChem CID 158620048) has the molecular formula C44H48Cl2N8O9 and a molecular weight of 903.82 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol
• PubChem CID: 158620048
• Molecular Formula: C44H48Cl2N8O9
• Molecular Weight: 903.82 g/mol
• Exact Mass: 902.29
• IUPAC Name: 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol
• SMILES: CN(CCCO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.CNCCCO.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
• InChI: InChI=1S/C22H23ClN4O4.C18H14ClN3O4.C4H11NO/c1-26(10-3-11-28)19(29)14-27-20-16(4-2-9-24-20)12-18(22(27)31)21(30)25-13-15-5-7-17(23)8-6-15;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;1-5-3-2-4-6/h2,4-9,12,28H,3,10-11,13-14H2,1H3,(H,25,30);1-8H,9-10H2,(H,21,25)(H,23,24);5-6H,2-4H2,1H3
• InChIKey: HXWNJCQPILLFHY-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 238.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.82
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol?

The IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol (CID 158620048) is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol.

What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol?

The canonical SMILES for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol is CN(CCCO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.CNCCCO.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.

What is the InChIKey of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol?

The InChIKey is HXWNJCQPILLFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4.C18H14ClN3O4.C4H11NO/c1-26(10-3-11-28)19(29)14-27-20-16(4-2-9-24-20)12-18(22(27)31)21(30)25-13-15-5-7-17(23)8-6-15;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;1-5-3-2-4-6/h2,4-9,12,28H,3,10-11,13-14H2,1H3,(H,25,30);1-8H,9-10H2,(H,21,25)(H,23,24);5-6H,2-4H2,1H3.

What are the key properties of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol?

2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol has a molecular weight of 903.82 g/mol, XLogP of 3.47, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(methylamino)propan-1-ol is sourced from PubChem (CID 158620048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).