2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one

C21H23N3O4 — CID 136577881

IUPAC2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one
SMILESCOc1ccc(OC)c2c1CN(CCc1nc3ccccc3c(=O)[nH]1)CC2O
InChIInChI=1S/C21H23N3O4/c1-27-17-7-8-18(28-2)20-14(17)11-24(12-16(20)25)10-9-19-22-15-6-4-3-5-13(15)21(26)23-19/h3-8,16,25H,9-12H2,1-2H3,(H,22,23,26)
InChIKeyWARHTBAWDFWKNZ-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.03
Rot. Bonds5

About 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one

2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one (PubChem CID 136577881) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one
PubChem CID136577881
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one
SMILESCOc1ccc(OC)c2c1CN(CCc1nc3ccccc3c(=O)[nH]1)CC2O
InChIInChI=1S/C21H23N3O4/c1-27-17-7-8-18(28-2)20-14(17)11-24(12-16(20)25)10-9-19-22-15-6-4-3-5-13(15)21(26)23-19/h3-8,16,25H,9-12H2,1-2H3,(H,22,23,26)
InChIKeyWARHTBAWDFWKNZ-UHFFFAOYSA-N
XLogP2.03
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136733737
2-[2-[3-(methylamino)piperidin-1-yl]ethyl]-3H-quinazolin-4-one;hydrochloride
CID 137136922
2-[2-[(2R)-2-methylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 137078251
(4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 94541414
2-[2-[4-(4-hydroxybenzoyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136513777
2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756
4-methoxy-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 136767880
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137258780
2-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 137303622
2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136895970
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137192277

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one (CID 136577881) is 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one is COc1ccc(OC)c2c1CN(CCc1nc3ccccc3c(=O)[nH]1)CC2O.
What is the InChIKey of 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one?
The InChIKey is WARHTBAWDFWKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-17-7-8-18(28-2)20-14(17)11-24(12-16(20)25)10-9-19-22-15-6-4-3-5-13(15)21(26)23-19/h3-8,16,25H,9-12H2,1-2H3,(H,22,23,26).
What are the key properties of 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one?
2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one has a molecular weight of 381.43 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136577881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).