4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid

C24H24Cl2N6O3 — CID 166747074

About 4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid

4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 166747074) has the molecular formula C24H24Cl2N6O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is 4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid
• PubChem CID: 166747074
• Molecular Formula: C24H24Cl2N6O3
• Molecular Weight: 515.40 g/mol
• Exact Mass: 514.13
• IUPAC Name: 4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)O)C(C)C2)c2cc(Cl)c(Cl)nc21
• InChI: InChI=1S/C24H24Cl2N6O3/c1-12(2)18-19(13(3)5-6-28-18)32-22-15(9-17(25)21(26)29-22)20(16(10-27)23(32)33)30-7-8-31(24(34)35)14(4)11-30/h5-6,9,12,14H,7-8,11H2,1-4H3,(H,34,35)
• InChIKey: PQEWLDBSMPKVLW-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 115.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid?

The IUPAC name of 4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid (CID 166747074) is 4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for 4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid?

The canonical SMILES for 4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid is Cc1ccnc(C(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)O)C(C)C2)c2cc(Cl)c(Cl)nc21.

What is the InChIKey of 4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid?

The InChIKey is PQEWLDBSMPKVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O3/c1-12(2)18-19(13(3)5-6-28-18)32-22-15(9-17(25)21(26)29-22)20(16(10-27)23(32)33)30-7-8-31(24(34)35)14(4)11-30/h5-6,9,12,14H,7-8,11H2,1-4H3,(H,34,35).

What are the key properties of 4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid?

4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 515.40 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,7-dichloro-3-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 166747074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).