3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide

C26H24N6O4S — CID 118004083

About 3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide

3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 118004083) has the molecular formula C26H24N6O4S and a molecular weight of 516.58 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
• PubChem CID: 118004083
• Molecular Formula: C26H24N6O4S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.16
• IUPAC Name: 3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1nccnc1N)c1cc2cccc(C#CCNS(C)(=O)=O)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C26H24N6O4S/c1-17(31-25(33)23-24(27)29-15-14-28-23)21-16-19-9-6-8-18(10-7-13-30-37(2,35)36)22(19)26(34)32(21)20-11-4-3-5-12-20/h3-6,8-9,11-12,14-17,30H,13H2,1-2H3,(H2,27,29)(H,31,33)/t17-/m0/s1
• InChIKey: UAWVLYPXKBZCIP-KRWDZBQOSA-N
• XLogP: 1.75
• TPSA: 149.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide (CID 118004083) is 3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nccnc1N)c1cc2cccc(C#CCNS(C)(=O)=O)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?

The InChIKey is UAWVLYPXKBZCIP-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24N6O4S/c1-17(31-25(33)23-24(27)29-15-14-28-23)21-16-19-9-6-8-18(10-7-13-30-37(2,35)36)22(19)26(34)32(21)20-11-4-3-5-12-20/h3-6,8-9,11-12,14-17,30H,13H2,1-2H3,(H2,27,29)(H,31,33)/t17-/m0/s1.

What are the key properties of 3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?

3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118004083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).