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

C29H33N7O4 — CID 59138981

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

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 59138981) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 59138981
• Molecular Formula: C29H33N7O4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: CC(O)Cn1cc(Nc2nc(-c3cccc(N4CCc5cc(N(C)C)ccc5C4=O)c3CO)cn(C)c2=O)cn1
• InChI: InChI=1S/C29H33N7O4/c1-18(38)14-35-15-20(13-30-35)31-27-29(40)34(4)16-25(32-27)23-6-5-7-26(24(23)17-37)36-11-10-19-12-21(33(2)3)8-9-22(19)28(36)39/h5-9,12-13,15-16,18,37-38H,10-11,14,17H2,1-4H3,(H,31,32)
• InChIKey: CCCCHKMNDUUJHQ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 128.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 59138981) is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is CC(O)Cn1cc(Nc2nc(-c3cccc(N4CCc5cc(N(C)C)ccc5C4=O)c3CO)cn(C)c2=O)cn1.

What is the InChIKey of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is CCCCHKMNDUUJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-18(38)14-35-15-20(13-30-35)31-27-29(40)34(4)16-25(32-27)23-6-5-7-26(24(23)17-37)36-11-10-19-12-21(33(2)3)8-9-22(19)28(36)39/h5-9,12-13,15-16,18,37-38H,10-11,14,17H2,1-4H3,(H,31,32).

What are the key properties of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 543.63 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59138981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).