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

C30H26ClN5O4 — CID 90304426

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

1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride (PubChem CID 90304426) has the molecular formula C30H26ClN5O4 and a molecular weight of 556.02 g/mol. Its IUPAC name is 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride
• PubChem CID: 90304426
• Molecular Formula: C30H26ClN5O4
• Molecular Weight: 556.02 g/mol
• Exact Mass: 555.17
• IUPAC Name: 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride
• SMILES: Cl.NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCCC4C(=O)O)cc3)cc2)nc2ccncc12
• InChI: InChI=1S/C30H25N5O4.ClH/c31-34-28(36)23-17-26(33-25-14-15-32-18-24(23)25)21-10-6-19(7-11-21)4-5-20-8-12-22(13-9-20)29(37)35-16-2-1-3-27(35)30(38)39;/h6-15,17-18,27H,1-3,16,31H2,(H,34,36)(H,38,39);1H
• InChIKey: GVMKNEMQTHLLJT-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 138.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.02
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]benzoyl]piperidine-2-carboxylic acid;hydrochloride?

The IUPAC name of 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride (CID 90304426) is 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride.

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

The canonical SMILES for 1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride is Cl.NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCCC4C(=O)O)cc3)cc2)nc2ccncc12.

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

The InChIKey is GVMKNEMQTHLLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4.ClH/c31-34-28(36)23-17-26(33-25-14-15-32-18-24(23)25)21-10-6-19(7-11-21)4-5-20-8-12-22(13-9-20)29(37)35-16-2-1-3-27(35)30(38)39;/h6-15,17-18,27H,1-3,16,31H2,(H,34,36)(H,38,39);1H.

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

1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride has a molecular weight of 556.02 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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]benzoyl]piperidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 90304426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).