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

C28H28N6O3 — CID 44600893

IUPAC6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(1-methylpyrazol-4-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCn1cc(Nc2nc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)cn(C)c2=O)cn1
InChIInChI=1S/C28H28N6O3/c1-32-15-24(31-26(28(32)37)30-20-13-29-33(2)14-20)22-4-3-5-25(23(22)16-35)34-11-10-19-12-18(17-6-7-17)8-9-21(19)27(34)36/h3-5,8-9,12-15,17,35H,6-7,10-11,16H2,1-2H3,(H,30,31)
InChIKeyQKCHXUAXLGVWIQ-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.50
Rot. Bonds6

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

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(1-methylpyrazol-4-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44600893) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(1-methylpyrazol-4-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(1-methylpyrazol-4-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID44600893
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(1-methylpyrazol-4-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCn1cc(Nc2nc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)cn(C)c2=O)cn1
InChIInChI=1S/C28H28N6O3/c1-32-15-24(31-26(28(32)37)30-20-13-29-33(2)14-20)22-4-3-5-25(23(22)16-35)34-11-10-19-12-18(17-6-7-17)8-9-21(19)27(34)36/h3-5,8-9,12-15,17,35H,6-7,10-11,16H2,1-2H3,(H,30,31)
InChIKeyQKCHXUAXLGVWIQ-UHFFFAOYSA-N
XLogP3.50
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(1-methylpyrazol-4-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(1-methylpyrazol-4-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 44600893) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(1-methylpyrazol-4-yl)amino]-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-[(1-methylpyrazol-4-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(1-methylpyrazol-4-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is Cn1cc(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-6-[(1-methylpyrazol-4-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is QKCHXUAXLGVWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-32-15-24(31-26(28(32)37)30-20-13-29-33(2)14-20)22-4-3-5-25(23(22)16-35)34-11-10-19-12-18(17-6-7-17)8-9-21(19)27(34)36/h3-5,8-9,12-15,17,35H,6-7,10-11,16H2,1-2H3,(H,30,31).
What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(1-methylpyrazol-4-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(1-methylpyrazol-4-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 496.57 g/mol, XLogP of 3.50, 6 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-[(1-methylpyrazol-4-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44600893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).