3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one

C21H23N3O2 — CID 47556817

IUPAC3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H23N3O2/c1-15-22-20-9-5-4-8-19(20)21(26)24(15)14-18(25)13-23-11-10-16-6-2-3-7-17(16)12-23/h2-9,18,25H,10-14H2,1H3
InChIKeyOFSLHIFVUDPUTJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.12
Rot. Bonds4

About 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one (PubChem CID 47556817) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one
PubChem CID47556817
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H23N3O2/c1-15-22-20-9-5-4-8-19(20)21(26)24(15)14-18(25)13-23-11-10-16-6-2-3-7-17(16)12-23/h2-9,18,25H,10-14H2,1H3
InChIKeyOFSLHIFVUDPUTJ-UHFFFAOYSA-N
XLogP2.12
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one with MolForge

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Related Compounds

3-(2-hydroxybutyl)-2-methylquinazolin-4-one
CID 154753235
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-quinazoline-2,4-dione
CID 42956978
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[(4-hydroxyphenyl)methyl]quinazoline-2,4-dione
CID 177076986
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione
CID 177076988
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylindol-1-yl)propan-2-ol
CID 177371282
3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one
CID 38778947
3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione
CID 170392769
1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione
CID 177076987
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 152721306
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,7-dimethyl-2,3-diphenylindol-1-yl)propan-2-ol
CID 35583368
3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione
CID 170392666
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one (CID 47556817) is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one?
The InChIKey is OFSLHIFVUDPUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-22-20-9-5-4-8-19(20)21(26)24(15)14-18(25)13-23-11-10-16-6-2-3-7-17(16)12-23/h2-9,18,25H,10-14H2,1H3.
What are the key properties of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one?
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one has a molecular weight of 349.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 47556817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).