2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate

C47H46Cl2N8O11 — CID 157191755

About 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate

2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate (PubChem CID 157191755) has the molecular formula C47H46Cl2N8O11 and a molecular weight of 969.84 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate
• PubChem CID: 157191755
• Molecular Formula: C47H46Cl2N8O11
• Molecular Weight: 969.84 g/mol
• Exact Mass: 968.27
• IUPAC Name: 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate
• SMILES: COC(=O)C1CCNC1.O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CCC(C(=O)O)C2)c1=O.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
• InChI: InChI=1S/C23H21ClN4O5.C18H14ClN3O4.C6H11NO2/c24-17-5-3-14(4-6-17)11-26-21(30)18-10-15-2-1-8-25-20(15)28(22(18)31)13-19(29)27-9-7-16(12-27)23(32)33;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;1-9-6(8)5-2-3-7-4-5/h1-6,8,10,16H,7,9,11-13H2,(H,26,30)(H,32,33);1-8H,9-10H2,(H,21,25)(H,23,24);5,7H,2-4H2,1H3
• InChIKey: APTVSPJBUYWETR-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 261.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.84
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate?

The IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate (CID 157191755) is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate.

What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate?

The canonical SMILES for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate is COC(=O)C1CCNC1.O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CCC(C(=O)O)C2)c1=O.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;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate?

The InChIKey is APTVSPJBUYWETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5.C18H14ClN3O4.C6H11NO2/c24-17-5-3-14(4-6-17)11-26-21(30)18-10-15-2-1-8-25-20(15)28(22(18)31)13-19(29)27-9-7-16(12-27)23(32)33;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;1-9-6(8)5-2-3-7-4-5/h1-6,8,10,16H,7,9,11-13H2,(H,26,30)(H,32,33);1-8H,9-10H2,(H,21,25)(H,23,24);5,7H,2-4H2,1H3.

What are the key properties of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate?

2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate has a molecular weight of 969.84 g/mol, XLogP of 3.75, 12 rotatable bonds, 5 hydrogen bond donors, and 14 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;1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid;methyl pyrrolidine-3-carboxylate is sourced from PubChem (CID 157191755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).