2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid

C31H27ClN6O7S — CID 90304064

About 2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid

2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid (PubChem CID 90304064) has the molecular formula C31H27ClN6O7S and a molecular weight of 663.11 g/mol. Its IUPAC name is 2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid
• PubChem CID: 90304064
• Molecular Formula: C31H27ClN6O7S
• Molecular Weight: 663.11 g/mol
• Exact Mass: 662.14
• IUPAC Name: 2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid
• SMILES: CN(c1cc2nc(-c3ccc(C#Cc4ccc(C(=O)N5CCOCC5)cc4Cl)cc3)cc(C(=O)NN)c2cn1)S(=O)(=O)CC(=O)O
• InChI: InChI=1S/C31H27ClN6O7S/c1-37(46(43,44)18-29(39)40)28-16-27-24(17-34-28)23(30(41)36-33)15-26(35-27)21-6-3-19(4-7-21)2-5-20-8-9-22(14-25(20)32)31(42)38-10-12-45-13-11-38/h3-4,6-9,14-17H,10-13,18,33H2,1H3,(H,36,41)(H,39,40)
• InChIKey: OLNWVHVHCIJSMO-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 185.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.11
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid?

The IUPAC name of 2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid (CID 90304064) is 2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid.

What is the SMILES notation for 2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid?

The canonical SMILES for 2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid is CN(c1cc2nc(-c3ccc(C#Cc4ccc(C(=O)N5CCOCC5)cc4Cl)cc3)cc(C(=O)NN)c2cn1)S(=O)(=O)CC(=O)O.

What is the InChIKey of 2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid?

The InChIKey is OLNWVHVHCIJSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN6O7S/c1-37(46(43,44)18-29(39)40)28-16-27-24(17-34-28)23(30(41)36-33)15-26(35-27)21-6-3-19(4-7-21)2-5-20-8-9-22(14-25(20)32)31(42)38-10-12-45-13-11-38/h3-4,6-9,14-17H,10-13,18,33H2,1H3,(H,36,41)(H,39,40).

What are the key properties of 2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid?

2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid has a molecular weight of 663.11 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[2-[2-chloro-4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-methylsulfamoyl]acetic acid is sourced from PubChem (CID 90304064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).