6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one

C36H38N6O4 — CID 44601200

About 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44601200) has the molecular formula C36H38N6O4 and a molecular weight of 618.74 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 44601200
• Molecular Formula: C36H38N6O4
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.30
• IUPAC Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: CN1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(N5CCc6cc(C7CC7)ccc6C5=O)c4CO)cn(C)c3=O)cc2)CC1
• InChI: InChI=1S/C36H38N6O4/c1-39-16-18-41(19-17-39)34(44)24-8-11-27(12-9-24)37-33-36(46)40(2)21-31(38-33)29-4-3-5-32(30(29)22-43)42-15-14-26-20-25(23-6-7-23)10-13-28(26)35(42)45/h3-5,8-13,20-21,23,43H,6-7,14-19,22H2,1-2H3,(H,37,38)
• InChIKey: CPOCWIWQCAQHSI-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 111.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 44601200) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is CN1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(N5CCc6cc(C7CC7)ccc6C5=O)c4CO)cn(C)c3=O)cc2)CC1.

What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is CPOCWIWQCAQHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O4/c1-39-16-18-41(19-17-39)34(44)24-8-11-27(12-9-24)37-33-36(46)40(2)21-31(38-33)29-4-3-5-32(30(29)22-43)42-15-14-26-20-25(23-6-7-23)10-13-28(26)35(42)45/h3-5,8-13,20-21,23,43H,6-7,14-19,22H2,1-2H3,(H,37,38).

What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 618.74 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44601200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).