3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide

C32H28ClN5O4S — CID 149163753

About 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide

3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (PubChem CID 149163753) has the molecular formula C32H28ClN5O4S and a molecular weight of 614.13 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
• PubChem CID: 149163753
• Molecular Formula: C32H28ClN5O4S
• Molecular Weight: 614.13 g/mol
• Exact Mass: 613.16
• IUPAC Name: 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1nc(-c2cccc(S(=O)(=O)CC3CC3)c2)cnc1N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H28ClN5O4S/c1-19(27-16-22-8-6-12-25(33)28(22)32(40)38(27)23-9-3-2-4-10-23)36-31(39)29-30(34)35-17-26(37-29)21-7-5-11-24(15-21)43(41,42)18-20-13-14-20/h2-12,15-17,19-20H,13-14,18H2,1H3,(H2,34,35)(H,36,39)/t19-/m0/s1
• InChIKey: WXSAQRFEMGCNTE-IBGZPJMESA-N
• XLogP: 5.36
• TPSA: 137.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.13
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (CID 149163753) is 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(-c2cccc(S(=O)(=O)CC3CC3)c2)cnc1N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?

The InChIKey is WXSAQRFEMGCNTE-IBGZPJMESA-N. The full InChI is InChI=1S/C32H28ClN5O4S/c1-19(27-16-22-8-6-12-25(33)28(22)32(40)38(27)23-9-3-2-4-10-23)36-31(39)29-30(34)35-17-26(37-29)21-7-5-11-24(15-21)43(41,42)18-20-13-14-20/h2-12,15-17,19-20H,13-14,18H2,1H3,(H2,34,35)(H,36,39)/t19-/m0/s1.

What are the key properties of 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?

3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 614.13 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 149163753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).