N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide

C30H31N7O7S — CID 169079247

About N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide

N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide (PubChem CID 169079247) has the molecular formula C30H31N7O7S and a molecular weight of 633.69 g/mol. Its IUPAC name is N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide
• PubChem CID: 169079247
• Molecular Formula: C30H31N7O7S
• Molecular Weight: 633.69 g/mol
• Exact Mass: 633.20
• IUPAC Name: N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide
• SMILES: C#CC(=O)N1Cc2cnn(Cc3cc(OC)c4c(NS(=O)(=O)c5ccccc5OCCC(=O)N5CCNCC5)noc4c3)c2C1
• InChI: InChI=1S/C30H31N7O7S/c1-3-27(38)36-18-21-16-32-37(22(21)19-36)17-20-14-24(42-2)29-25(15-20)44-33-30(29)34-45(40,41)26-7-5-4-6-23(26)43-13-8-28(39)35-11-9-31-10-12-35/h1,4-7,14-16,31H,8-13,17-19H2,2H3,(H,33,34)
• InChIKey: ZRNZPGKCBDXBED-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 161.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide?

The IUPAC name of N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide (CID 169079247) is N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide.

What is the SMILES notation for N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide?

The canonical SMILES for N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide is C#CC(=O)N1Cc2cnn(Cc3cc(OC)c4c(NS(=O)(=O)c5ccccc5OCCC(=O)N5CCNCC5)noc4c3)c2C1.

What is the InChIKey of N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide?

The InChIKey is ZRNZPGKCBDXBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O7S/c1-3-27(38)36-18-21-16-32-37(22(21)19-36)17-20-14-24(42-2)29-25(15-20)44-33-30(29)34-45(40,41)26-7-5-4-6-23(26)43-13-8-28(39)35-11-9-31-10-12-35/h1,4-7,14-16,31H,8-13,17-19H2,2H3,(H,33,34).

What are the key properties of N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide?

N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide has a molecular weight of 633.69 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide is sourced from PubChem (CID 169079247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).