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

C27H29N7O3 — CID 59138915

IUPAC6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(Nc2nc(-c3cccc(N4CCc5cc(N(C)C)ccc5C4=O)c3CO)cn(C)c2=O)n[nH]1
InChIInChI=1S/C27H29N7O3/c1-16-12-24(31-30-16)29-25-27(37)33(4)14-22(28-25)20-6-5-7-23(21(20)15-35)34-11-10-17-13-18(32(2)3)8-9-19(17)26(34)36/h5-9,12-14,35H,10-11,15H2,1-4H3,(H2,28,29,30,31)
InChIKeyZYKAEVYSDXALDH-UHFFFAOYSA-N
MW499.58 g/mol
LogP2.98
Rot. Bonds6

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

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 59138915) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID59138915
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(Nc2nc(-c3cccc(N4CCc5cc(N(C)C)ccc5C4=O)c3CO)cn(C)c2=O)n[nH]1
InChIInChI=1S/C27H29N7O3/c1-16-12-24(31-30-16)29-25-27(37)33(4)14-22(28-25)20-6-5-7-23(21(20)15-35)34-11-10-17-13-18(32(2)3)8-9-19(17)26(34)36/h5-9,12-14,35H,10-11,15H2,1-4H3,(H2,28,29,30,31)
InChIKeyZYKAEVYSDXALDH-UHFFFAOYSA-N
XLogP2.98
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 59138915) is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is Cc1cc(Nc2nc(-c3cccc(N4CCc5cc(N(C)C)ccc5C4=O)c3CO)cn(C)c2=O)n[nH]1.
What is the InChIKey of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ZYKAEVYSDXALDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-16-12-24(31-30-16)29-25-27(37)33(4)14-22(28-25)20-6-5-7-23(21(20)15-35)34-11-10-17-13-18(32(2)3)8-9-19(17)26(34)36/h5-9,12-14,35H,10-11,15H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 499.58 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59138915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).