4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one

C21H21ClN2O3 — CID 13171276

IUPAC4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one
SMILESCOc1cc2c(cc1OC)C1CC(=O)N=C(Cc3ccc(Cl)cc3)N1CC2
InChIInChI=1S/C21H21ClN2O3/c1-26-18-10-14-7-8-24-17(16(14)11-19(18)27-2)12-21(25)23-20(24)9-13-3-5-15(22)6-4-13/h3-6,10-11,17H,7-9,12H2,1-2H3
InChIKeyYREIUCKMRGFUNX-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.83
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one

4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one (PubChem CID 13171276) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one
PubChem CID13171276
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one
SMILESCOc1cc2c(cc1OC)C1CC(=O)N=C(Cc3ccc(Cl)cc3)N1CC2
InChIInChI=1S/C21H21ClN2O3/c1-26-18-10-14-7-8-24-17(16(14)11-19(18)27-2)12-21(25)23-20(24)9-13-3-5-15(22)6-4-13/h3-6,10-11,17H,7-9,12H2,1-2H3
InChIKeyYREIUCKMRGFUNX-UHFFFAOYSA-N
XLogP3.83
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one with MolForge

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Related Compounds

(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
(11bS)-9,10-dimethoxy-4-methyl-1,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 933599
(1S)-15-(2,5-dichlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 1480608
(1R)-4,5-dimethoxy-15-methyl-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 1481776
(11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione
CID 92715467
(1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 7096446
(1R)-N-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791551
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483
(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one
CID 10990303
1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 172885507
(11bS)-9,10-dimethoxy-3-methyl-1,2,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-one
CID 95560155

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one (CID 13171276) is 4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one is COc1cc2c(cc1OC)C1CC(=O)N=C(Cc3ccc(Cl)cc3)N1CC2.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one?
The InChIKey is YREIUCKMRGFUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-26-18-10-14-7-8-24-17(16(14)11-19(18)27-2)12-21(25)23-20(24)9-13-3-5-15(22)6-4-13/h3-6,10-11,17H,7-9,12H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one?
4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one has a molecular weight of 384.86 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one is sourced from PubChem (CID 13171276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).