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

C37H39N5O5 — CID 59138920

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

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 59138920) has the molecular formula C37H39N5O5 and a molecular weight of 633.75 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 59138920
• Molecular Formula: C37H39N5O5
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.30
• IUPAC Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cn1cc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)nc(Nc2ccc(C(=O)N3CCC(C)(O)CC3)cc2)c1=O
• InChI: InChI=1S/C37H39N5O5/c1-37(47)15-18-41(19-16-37)34(44)24-8-11-27(12-9-24)38-33-36(46)40(2)21-31(39-33)29-4-3-5-32(30(29)22-43)42-17-14-26-20-25(23-6-7-23)10-13-28(26)35(42)45/h3-5,8-13,20-21,23,43,47H,6-7,14-19,22H2,1-2H3,(H,38,39)
• InChIKey: CQWWOWVKYSZQCB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 128.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 59138920) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

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

The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is Cn1cc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)nc(Nc2ccc(C(=O)N3CCC(C)(O)CC3)cc2)c1=O.

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

The InChIKey is CQWWOWVKYSZQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O5/c1-37(47)15-18-41(19-16-37)34(44)24-8-11-27(12-9-24)38-33-36(46)40(2)21-31(39-33)29-4-3-5-32(30(29)22-43)42-17-14-26-20-25(23-6-7-23)10-13-28(26)35(42)45/h3-5,8-13,20-21,23,43,47H,6-7,14-19,22H2,1-2H3,(H,38,39).

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

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 633.75 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59138920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).