(4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone

C27H22ClNO3 — CID 166445744

IUPAC(4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone
SMILESCOc1cc2c(cc1OC)-c1cc(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)n1CC2
InChIInChI=1S/C27H22ClNO3/c1-31-24-14-19-12-13-29-23(21(19)16-25(24)32-2)15-22(17-6-4-3-5-7-17)26(29)27(30)18-8-10-20(28)11-9-18/h3-11,14-16H,12-13H2,1-2H3
InChIKeyJTDNVBIECWFDSW-UHFFFAOYSA-N
MW443.93 g/mol
LogP6.28
Rot. Bonds5

About (4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone

(4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone (PubChem CID 166445744) has the molecular formula C27H22ClNO3 and a molecular weight of 443.93 g/mol. Its IUPAC name is (4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone
PubChem CID166445744
Molecular FormulaC27H22ClNO3
Molecular Weight443.93 g/mol
Exact Mass443.13
IUPAC Name(4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone
SMILESCOc1cc2c(cc1OC)-c1cc(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)n1CC2
InChIInChI=1S/C27H22ClNO3/c1-31-24-14-19-12-13-29-23(21(19)16-25(24)32-2)15-22(17-6-4-3-5-7-17)26(29)27(30)18-8-10-20(28)11-9-18/h3-11,14-16H,12-13H2,1-2H3
InChIKeyJTDNVBIECWFDSW-UHFFFAOYSA-N
XLogP6.28
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone with MolForge

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Related Compounds

2-(3-chlorophenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline
CID 142211315
ethyl 8,9-dimethoxy-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 66925895
2-(4-chloroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2041674
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
2,3,8-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline
CID 45483590
8,9-dimethoxy-1-phenyl-3-(2-phenylethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline
CID 23254647
methyl 3-(3,5-dimethylphenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 89464199
[3-(4-chlorophenyl)-1-methylpyrrol-2-yl]-phenylmethanone
CID 19021727
1-(3,4-dimethoxyphenyl)-2-hydroxy-9,10-dimethoxy-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one
CID 110273739
8,9-dimethoxy-3-phenyl-1-propyl-5,6-dihydroimidazo[5,1-a]isoquinoline
CID 139593043
[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone
CID 175945042
3-ethyl-2-hydroxy-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-4-one
CID 54705679

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone (CID 166445744) is (4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone is COc1cc2c(cc1OC)-c1cc(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)n1CC2.
What is the InChIKey of (4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone?
The InChIKey is JTDNVBIECWFDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO3/c1-31-24-14-19-12-13-29-23(21(19)16-25(24)32-2)15-22(17-6-4-3-5-7-17)26(29)27(30)18-8-10-20(28)11-9-18/h3-11,14-16H,12-13H2,1-2H3.
What are the key properties of (4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone?
(4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone has a molecular weight of 443.93 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone is sourced from PubChem (CID 166445744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).