2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide

C20H21N3O4 — CID 95802747

IUPAC2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide
SMILESCOc1cc2c(cc1OC)[C@H]1c3ccccc3N(CC(N)=O)C(=O)N1CC2
InChIInChI=1S/C20H21N3O4/c1-26-16-9-12-7-8-22-19(14(12)10-17(16)27-2)13-5-3-4-6-15(13)23(20(22)25)11-18(21)24/h3-6,9-10,19H,7-8,11H2,1-2H3,(H2,21,24)/t19-/m1/s1
InChIKeyWLVGPHRXWRPEDQ-LJQANCHMSA-N
MW367.41 g/mol
LogP2.08
Rot. Bonds4

About 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide

2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide (PubChem CID 95802747) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide
PubChem CID95802747
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide
SMILESCOc1cc2c(cc1OC)[C@H]1c3ccccc3N(CC(N)=O)C(=O)N1CC2
InChIInChI=1S/C20H21N3O4/c1-26-16-9-12-7-8-22-19(14(12)10-17(16)27-2)13-5-3-4-6-15(13)23(20(22)25)11-18(21)24/h3-6,9-10,19H,7-8,11H2,1-2H3,(H2,21,24)/t19-/m1/s1
InChIKeyWLVGPHRXWRPEDQ-LJQANCHMSA-N
XLogP2.08
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide
CID 95802779
11,12-dimethoxy-5-methyl-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-6-one
CID 155805893
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 92770805
1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 46095805
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879

Frequently Asked Questions

What is the IUPAC name of 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide?
The IUPAC name of 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide (CID 95802747) is 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide.
What is the SMILES notation for 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide?
The canonical SMILES for 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide is COc1cc2c(cc1OC)[C@H]1c3ccccc3N(CC(N)=O)C(=O)N1CC2.
What is the InChIKey of 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide?
The InChIKey is WLVGPHRXWRPEDQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-26-16-9-12-7-8-22-19(14(12)10-17(16)27-2)13-5-3-4-6-15(13)23(20(22)25)11-18(21)24/h3-6,9-10,19H,7-8,11H2,1-2H3,(H2,21,24)/t19-/m1/s1.
What are the key properties of 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide?
2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide has a molecular weight of 367.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide is sourced from PubChem (CID 95802747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).