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

C36H37N5O4 — CID 143920129

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

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 143920129) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 143920129
• Molecular Formula: C36H37N5O4
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.28
• IUPAC Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cn1cc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)nc(Nc2ccc(C(=O)N3CCCCC3)cc2)c1=O
• InChI: InChI=1S/C36H37N5O4/c1-39-21-31(38-33(36(39)45)37-27-13-10-24(11-14-27)34(43)40-17-3-2-4-18-40)29-6-5-7-32(30(29)22-42)41-19-16-26-20-25(23-8-9-23)12-15-28(26)35(41)44/h5-7,10-15,20-21,23,42H,2-4,8-9,16-19,22H2,1H3,(H,37,38)
• InChIKey: CBEXDZAJODBFNK-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 143920129) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

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

The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is Cn1cc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)nc(Nc2ccc(C(=O)N3CCCCC3)cc2)c1=O.

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

The InChIKey is CBEXDZAJODBFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-39-21-31(38-33(36(39)45)37-27-13-10-24(11-14-27)34(43)40-17-3-2-4-18-40)29-6-5-7-32(30(29)22-42)41-19-16-26-20-25(23-8-9-23)12-15-28(26)35(41)44/h5-7,10-15,20-21,23,42H,2-4,8-9,16-19,22H2,1H3,(H,37,38).

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

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 603.72 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 143920129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).