6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

C22H22N4O2 — CID 123926600

IUPAC6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)(O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIInChI=1S/C22H22N4O2/c1-22(2,28)16-6-3-13(4-7-16)18-12-25-20(23)19(26-18)15-5-8-17-14(11-15)9-10-24-21(17)27/h3-8,11-12,28H,9-10H2,1-2H3,(H2,23,25)(H,24,27)
InChIKeyXNLYRGLSDVVESN-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.91
Rot. Bonds3

About 6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 123926600) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID123926600
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)(O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIInChI=1S/C22H22N4O2/c1-22(2,28)16-6-3-13(4-7-16)18-12-25-20(23)19(26-18)15-5-8-17-14(11-15)9-10-24-21(17)27/h3-8,11-12,28H,9-10H2,1-2H3,(H2,23,25)(H,24,27)
InChIKeyXNLYRGLSDVVESN-UHFFFAOYSA-N
XLogP2.91
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 123926600) is 6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)(O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1.
What is the InChIKey of 6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is XNLYRGLSDVVESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-22(2,28)16-6-3-13(4-7-16)18-12-25-20(23)19(26-18)15-5-8-17-14(11-15)9-10-24-21(17)27/h3-8,11-12,28H,9-10H2,1-2H3,(H2,23,25)(H,24,27).
What are the key properties of 6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 374.44 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[4-(2-hydroxypropan-2-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 123926600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).