N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide

C35H31N5O2 — CID 144674772

About N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide

N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide (PubChem CID 144674772) has the molecular formula C35H31N5O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide
• PubChem CID: 144674772
• Molecular Formula: C35H31N5O2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide
• SMILES: CCN(C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)cc1)C(C)Cc1ccccc1
• InChI: InChI=1S/C35H31N5O2/c1-3-40(24(2)21-27-7-5-4-6-8-27)35(42)29-17-13-26(14-18-29)10-9-25-11-15-28(16-12-25)33-22-30(34(41)39-36)31-23-37-20-19-32(31)38-33/h4-8,11-20,22-24H,3,21,36H2,1-2H3,(H,39,41)
• InChIKey: IPJYCKLCIYRRRP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide?

The IUPAC name of N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide (CID 144674772) is N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide.

What is the SMILES notation for N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide?

The canonical SMILES for N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide is CCN(C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)cc1)C(C)Cc1ccccc1.

What is the InChIKey of N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide?

The InChIKey is IPJYCKLCIYRRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O2/c1-3-40(24(2)21-27-7-5-4-6-8-27)35(42)29-17-13-26(14-18-29)10-9-25-11-15-28(16-12-25)33-22-30(34(41)39-36)31-23-37-20-19-32(31)38-33/h4-8,11-20,22-24H,3,21,36H2,1-2H3,(H,39,41).

What are the key properties of N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide?

N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide has a molecular weight of 553.67 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-N-(1-phenylpropan-2-yl)benzamide is sourced from PubChem (CID 144674772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).