7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one

C26H24ClN3O3 — CID 135912892

IUPAC7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cc1nc3cc(Cl)ccc3c(=O)[nH]1)CC2
InChIInChI=1S/C26H24ClN3O3/c1-32-22-12-17-10-11-30(15-24-28-21-13-18(27)8-9-19(21)26(31)29-24)25(16-6-4-3-5-7-16)20(17)14-23(22)33-2/h3-9,12-14,25H,10-11,15H2,1-2H3,(H,28,29,31)/t25-/m1/s1
InChIKeyODEWFXDBWMQXQW-RUZDIDTESA-N
MW461.95 g/mol
LogP4.74
Rot. Bonds5

About 7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one

7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135912892) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one
PubChem CID135912892
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cc1nc3cc(Cl)ccc3c(=O)[nH]1)CC2
InChIInChI=1S/C26H24ClN3O3/c1-32-22-12-17-10-11-30(15-24-28-21-13-18(27)8-9-19(21)26(31)29-24)25(16-6-4-3-5-7-16)20(17)14-23(22)33-2/h3-9,12-14,25H,10-11,15H2,1-2H3,(H,28,29,31)/t25-/m1/s1
InChIKeyODEWFXDBWMQXQW-RUZDIDTESA-N
XLogP4.74
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate
CID 135925785
5-chloro-4-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole
CID 31429466
1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 174547872
6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951577
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
5-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2-oxazole
CID 31392658
1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 2857393
(3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 41173467
7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135724878
3-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17474158
7-chloro-2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazolin-4-one
CID 135626204

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one (CID 135912892) is 7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one is COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cc1nc3cc(Cl)ccc3c(=O)[nH]1)CC2.
What is the InChIKey of 7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is ODEWFXDBWMQXQW-RUZDIDTESA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-32-22-12-17-10-11-30(15-24-28-21-13-18(27)8-9-19(21)26(31)29-24)25(16-6-4-3-5-7-16)20(17)14-23(22)33-2/h3-9,12-14,25H,10-11,15H2,1-2H3,(H,28,29,31)/t25-/m1/s1.
What are the key properties of 7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one?
7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 461.95 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135912892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).