6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one

C31H32N6O3 — CID 68527410

IUPAC6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCn1cc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)nc(N(CC2CC2)c2cn[nH]c2)c1=O
InChIInChI=1S/C31H32N6O3/c1-35-17-27(34-29(31(35)40)37(16-19-5-6-19)23-14-32-33-15-23)25-3-2-4-28(26(25)18-38)36-12-11-22-13-21(20-7-8-20)9-10-24(22)30(36)39/h2-4,9-10,13-15,17,19-20,38H,5-8,11-12,16,18H2,1H3,(H,32,33)
InChIKeyIRMDLKQETAKEOC-UHFFFAOYSA-N
MW536.64 g/mol
LogP4.29
Rot. Bonds8

About 6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one

6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 68527410) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID68527410
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCn1cc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)nc(N(CC2CC2)c2cn[nH]c2)c1=O
InChIInChI=1S/C31H32N6O3/c1-35-17-27(34-29(31(35)40)37(16-19-5-6-19)23-14-32-33-15-23)25-3-2-4-28(26(25)18-38)36-12-11-22-13-21(20-7-8-20)9-10-24(22)30(36)39/h2-4,9-10,13-15,17,19-20,38H,5-8,11-12,16,18H2,1H3,(H,32,33)
InChIKeyIRMDLKQETAKEOC-UHFFFAOYSA-N
XLogP4.29
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 68527410) is 6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one is Cn1cc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)nc(N(CC2CC2)c2cn[nH]c2)c1=O.
What is the InChIKey of 6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is IRMDLKQETAKEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-35-17-27(34-29(31(35)40)37(16-19-5-6-19)23-14-32-33-15-23)25-3-2-4-28(26(25)18-38)36-12-11-22-13-21(20-7-8-20)9-10-24(22)30(36)39/h2-4,9-10,13-15,17,19-20,38H,5-8,11-12,16,18H2,1H3,(H,32,33).
What are the key properties of 6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 536.64 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[3-[6-[cyclopropylmethyl(1H-pyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 68527410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).