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

C30H32N6O3 — CID 59138928

IUPAC6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCCCn1cc(Nc2nc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)cn(C)c2=O)cn1
InChIInChI=1S/C30H32N6O3/c1-3-12-35-16-22(15-31-35)32-28-30(39)34(2)17-26(33-28)24-5-4-6-27(25(24)18-37)36-13-11-21-14-20(19-7-8-19)9-10-23(21)29(36)38/h4-6,9-10,14-17,19,37H,3,7-8,11-13,18H2,1-2H3,(H,32,33)
InChIKeyIGXNPYVYHZDSGP-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.37
Rot. Bonds8

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

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 59138928) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID59138928
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCCCn1cc(Nc2nc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)cn(C)c2=O)cn1
InChIInChI=1S/C30H32N6O3/c1-3-12-35-16-22(15-31-35)32-28-30(39)34(2)17-26(33-28)24-5-4-6-27(25(24)18-37)36-13-11-21-14-20(19-7-8-19)9-10-23(21)29(36)38/h4-6,9-10,14-17,19,37H,3,7-8,11-13,18H2,1-2H3,(H,32,33)
InChIKeyIGXNPYVYHZDSGP-UHFFFAOYSA-N
XLogP4.37
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 59138928) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]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-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is CCCn1cc(Nc2nc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)cn(C)c2=O)cn1.
What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is IGXNPYVYHZDSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-3-12-35-16-22(15-31-35)32-28-30(39)34(2)17-26(33-28)24-5-4-6-27(25(24)18-37)36-13-11-21-14-20(19-7-8-19)9-10-23(21)29(36)38/h4-6,9-10,14-17,19,37H,3,7-8,11-13,18H2,1-2H3,(H,32,33).
What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 524.63 g/mol, XLogP of 4.37, 8 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-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59138928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).