1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid

C31H27N5O5 — CID 90316238

About 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid

1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid (PubChem CID 90316238) has the molecular formula C31H27N5O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid
• PubChem CID: 90316238
• Molecular Formula: C31H27N5O5
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.20
• IUPAC Name: 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid
• SMILES: COc1cc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)ccc1C(=O)N1CCCCC1C(=O)O
• InChI: InChI=1S/C31H27N5O5/c1-41-28-16-20(9-12-22(28)30(38)36-15-3-2-4-27(36)31(39)40)6-5-19-7-10-21(11-8-19)26-17-23(29(37)35-32)24-18-33-14-13-25(24)34-26/h7-14,16-18,27H,2-4,15,32H2,1H3,(H,35,37)(H,39,40)
• InChIKey: ZOABVZKLOQFYQN-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 147.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid (CID 90316238) is 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid is COc1cc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)ccc1C(=O)N1CCCCC1C(=O)O.

What is the InChIKey of 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid?

The InChIKey is ZOABVZKLOQFYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O5/c1-41-28-16-20(9-12-22(28)30(38)36-15-3-2-4-27(36)31(39)40)6-5-19-7-10-21(11-8-19)26-17-23(29(37)35-32)24-18-33-14-13-25(24)34-26/h7-14,16-18,27H,2-4,15,32H2,1H3,(H,35,37)(H,39,40).

What are the key properties of 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid?

1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid has a molecular weight of 549.59 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 90316238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).