[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride

C29H24ClN5O4 — CID 118558311

About [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride

[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 118558311) has the molecular formula C29H24ClN5O4 and a molecular weight of 542.00 g/mol. Its IUPAC name is [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride
• PubChem CID: 118558311
• Molecular Formula: C29H24ClN5O4
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.15
• IUPAC Name: [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride
• SMILES: Cl.NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)OC(=O)C4CCCN4)cc3)cc2)nc2ccncc12
• InChI: InChI=1S/C29H23N5O4.ClH/c30-34-27(35)22-16-26(33-24-13-15-31-17-23(22)24)20-9-5-18(6-10-20)3-4-19-7-11-21(12-8-19)28(36)38-29(37)25-2-1-14-32-25;/h5-13,15-17,25,32H,1-2,14,30H2,(H,34,35);1H
• InChIKey: UCHITCUQJFDTJH-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 136.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.00
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride?

The IUPAC name of [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride (CID 118558311) is [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride.

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

The canonical SMILES for [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride is Cl.NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)OC(=O)C4CCCN4)cc3)cc2)nc2ccncc12.

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

The InChIKey is UCHITCUQJFDTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O4.ClH/c30-34-27(35)22-16-26(33-24-13-15-31-17-23(22)24)20-9-5-18(6-10-20)3-4-19-7-11-21(12-8-19)28(36)38-29(37)25-2-1-14-32-25;/h5-13,15-17,25,32H,1-2,14,30H2,(H,34,35);1H.

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

[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 542.00 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 118558311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).