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

C23H21ClN4O5 — CID 118135837

IUPAC1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CCC(C(=O)O)C2)c1=O
InChIInChI=1S/C23H21ClN4O5/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/h1-6,8,10,16H,7,9,11-13H2,(H,26,30)(H,32,33)
InChIKeyDGOARDWQEMRMPO-UHFFFAOYSA-N
MW468.90 g/mol
LogP1.91
Rot. Bonds6

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

1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 118135837) has the molecular formula C23H21ClN4O5 and a molecular weight of 468.90 g/mol. Its IUPAC name is 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID118135837
Molecular FormulaC23H21ClN4O5
Molecular Weight468.90 g/mol
Exact Mass468.12
IUPAC Name1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CCC(C(=O)O)C2)c1=O
InChIInChI=1S/C23H21ClN4O5/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/h1-6,8,10,16H,7,9,11-13H2,(H,26,30)(H,32,33)
InChIKeyDGOARDWQEMRMPO-UHFFFAOYSA-N
XLogP1.91
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid (CID 118135837) is 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid is O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CCC(C(=O)O)C2)c1=O.
What is the InChIKey of 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DGOARDWQEMRMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5/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/h1-6,8,10,16H,7,9,11-13H2,(H,26,30)(H,32,33).
What are the key properties of 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid?
1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 468.90 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118135837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).