2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one

C26H27N3O — CID 3548231

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCC(C)c1ccc(C2CC(=O)c3cnc(N4CCc5ccccc5C4)nc3C2)cc1
InChIInChI=1S/C26H27N3O/c1-17(2)18-7-9-20(10-8-18)22-13-24-23(25(30)14-22)15-27-26(28-24)29-12-11-19-5-3-4-6-21(19)16-29/h3-10,15,17,22H,11-14,16H2,1-2H3
InChIKeyTYIJSHDAHBAIKY-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.08
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one

2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 3548231) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID3548231
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCC(C)c1ccc(C2CC(=O)c3cnc(N4CCc5ccccc5C4)nc3C2)cc1
InChIInChI=1S/C26H27N3O/c1-17(2)18-7-9-20(10-8-18)22-13-24-23(25(30)14-22)15-27-26(28-24)29-12-11-19-5-3-4-6-21(19)16-29/h3-10,15,17,22H,11-14,16H2,1-2H3
InChIKeyTYIJSHDAHBAIKY-UHFFFAOYSA-N
XLogP5.08
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one (CID 3548231) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one is CC(C)c1ccc(C2CC(=O)c3cnc(N4CCc5ccccc5C4)nc3C2)cc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is TYIJSHDAHBAIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-17(2)18-7-9-20(10-8-18)22-13-24-23(25(30)14-22)15-27-26(28-24)29-12-11-19-5-3-4-6-21(19)16-29/h3-10,15,17,22H,11-14,16H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 397.52 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 3548231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).