3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide

C35H33N7O3 — CID 118033298

About 3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide

3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide (PubChem CID 118033298) has the molecular formula C35H33N7O3 and a molecular weight of 599.70 g/mol. Its IUPAC name is 3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide
• PubChem CID: 118033298
• Molecular Formula: C35H33N7O3
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.26
• IUPAC Name: 3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide
• SMILES: CC(C)Oc1ccc(-c2cnc(N)c(C(=O)NC(C)c3cc4cccc(-c5ccn(C)n5)c4c(=O)n3-c3ccccc3)n2)cc1
• InChI: InChI=1S/C35H33N7O3/c1-21(2)45-26-15-13-23(14-16-26)29-20-37-33(36)32(39-29)34(43)38-22(3)30-19-24-9-8-12-27(28-17-18-41(4)40-28)31(24)35(44)42(30)25-10-6-5-7-11-25/h5-22H,1-4H3,(H2,36,37)(H,38,43)
• InChIKey: KNZZMSIVPFPBRZ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 129.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide (CID 118033298) is 3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide is CC(C)Oc1ccc(-c2cnc(N)c(C(=O)NC(C)c3cc4cccc(-c5ccn(C)n5)c4c(=O)n3-c3ccccc3)n2)cc1.

What is the InChIKey of 3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide?

The InChIKey is KNZZMSIVPFPBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O3/c1-21(2)45-26-15-13-23(14-16-26)29-20-37-33(36)32(39-29)34(43)38-22(3)30-19-24-9-8-12-27(28-17-18-41(4)40-28)31(24)35(44)42(30)25-10-6-5-7-11-25/h5-22H,1-4H3,(H2,36,37)(H,38,43).

What are the key properties of 3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide?

3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide has a molecular weight of 599.70 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-[8-(1-methylpyrazol-3-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 118033298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).