1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-hydroxybenzoyl]piperidine-2-carboxylic acid

C30H25N5O5 — CID 90316274

About 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-hydroxybenzoyl]piperidine-2-carboxylic acid

1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-hydroxybenzoyl]piperidine-2-carboxylic acid (PubChem CID 90316274) has the molecular formula C30H25N5O5 and a molecular weight of 535.56 g/mol. Its IUPAC name is 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-hydroxybenzoyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-hydroxybenzoyl]piperidine-2-carboxylic acid
• PubChem CID: 90316274
• Molecular Formula: C30H25N5O5
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.19
• IUPAC Name: 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-hydroxybenzoyl]piperidine-2-carboxylic acid
• SMILES: NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCCC4C(=O)O)cc3O)cc2)nc2ccncc12
• InChI: InChI=1S/C30H25N5O5/c31-34-28(37)22-16-25(33-24-12-13-32-17-23(22)24)19-7-4-18(5-8-19)6-9-20-10-11-21(15-27(20)36)29(38)35-14-2-1-3-26(35)30(39)40/h4-5,7-8,10-13,15-17,26,36H,1-3,14,31H2,(H,34,37)(H,39,40)
• InChIKey: ZGYWDPQMIRTHES-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 158.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
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]-3-hydroxybenzoyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-hydroxybenzoyl]piperidine-2-carboxylic acid (CID 90316274) is 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-hydroxybenzoyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-hydroxybenzoyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-hydroxybenzoyl]piperidine-2-carboxylic acid is NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCCC4C(=O)O)cc3O)cc2)nc2ccncc12.

What is the InChIKey of 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-hydroxybenzoyl]piperidine-2-carboxylic acid?

The InChIKey is ZGYWDPQMIRTHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O5/c31-34-28(37)22-16-25(33-24-12-13-32-17-23(22)24)19-7-4-18(5-8-19)6-9-20-10-11-21(15-27(20)36)29(38)35-14-2-1-3-26(35)30(39)40/h4-5,7-8,10-13,15-17,26,36H,1-3,14,31H2,(H,34,37)(H,39,40).

What are the key properties of 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-hydroxybenzoyl]piperidine-2-carboxylic acid?

1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-hydroxybenzoyl]piperidine-2-carboxylic acid has a molecular weight of 535.56 g/mol, XLogP of 3.09, 4 rotatable bonds, 4 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]-3-hydroxybenzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 90316274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).