2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one

C20H22N3O3+ — CID 135808066

IUPAC2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one
SMILESCOc1cc2c(cc1OC)C[NH+](Cc1nc3ccccc3c(=O)[nH]1)CC2
InChIInChI=1S/C20H21N3O3/c1-25-17-9-13-7-8-23(11-14(13)10-18(17)26-2)12-19-21-16-6-4-3-5-15(16)20(24)22-19/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,22,24)/p+1
InChIKeyWFDQCWBTOACWCT-UHFFFAOYSA-O
MW352.41 g/mol
LogP1.08
Rot. Bonds4

About 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one

2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one (PubChem CID 135808066) has the molecular formula C20H22N3O3+ and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one
PubChem CID135808066
Molecular FormulaC20H22N3O3+
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one
SMILESCOc1cc2c(cc1OC)C[NH+](Cc1nc3ccccc3c(=O)[nH]1)CC2
InChIInChI=1S/C20H21N3O3/c1-25-17-9-13-7-8-23(11-14(13)10-18(17)26-2)12-19-21-16-6-4-3-5-15(16)20(24)22-19/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,22,24)/p+1
InChIKeyWFDQCWBTOACWCT-UHFFFAOYSA-O
XLogP1.08
TPSA68.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135729597
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7446326
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520
2-[[(2-methoxyphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135756594
ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 135612943
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137192277
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride
CID 44659793
2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 3275000
N-benzyl-3,4-dimethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738075
2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135796998
2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135960509
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135471876

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one (CID 135808066) is 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one is COc1cc2c(cc1OC)C[NH+](Cc1nc3ccccc3c(=O)[nH]1)CC2.
What is the InChIKey of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one?
The InChIKey is WFDQCWBTOACWCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O3/c1-25-17-9-13-7-8-23(11-14(13)10-18(17)26-2)12-19-21-16-6-4-3-5-15(16)20(24)22-19/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,22,24)/p+1.
What are the key properties of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one?
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one has a molecular weight of 352.41 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135808066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).