[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone

C25H24ClNO4 — CID 92772095

IUPAC[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCc3ccccc3[C@@H]2c2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C25H24ClNO4/c1-29-21-14-17(15-22(30-2)24(21)31-3)25(28)27-13-12-16-8-4-5-9-18(16)23(27)19-10-6-7-11-20(19)26/h4-11,14-15,23H,12-13H2,1-3H3/t23-/m1/s1
InChIKeyYHXGASIMWBBFGM-HSZRJFAPSA-N
MW437.92 g/mol
LogP5.15
Rot. Bonds5

About [(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone

[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 92772095) has the molecular formula C25H24ClNO4 and a molecular weight of 437.92 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID92772095
Molecular FormulaC25H24ClNO4
Molecular Weight437.92 g/mol
Exact Mass437.14
IUPAC Name[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCc3ccccc3[C@@H]2c2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C25H24ClNO4/c1-29-21-14-17(15-22(30-2)24(21)31-3)25(28)27-13-12-16-8-4-5-9-18(16)23(27)19-10-6-7-11-20(19)26/h4-11,14-15,23H,12-13H2,1-3H3/t23-/m1/s1
InChIKeyYHXGASIMWBBFGM-HSZRJFAPSA-N
XLogP5.15
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 92772096
[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92767919
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone
CID 92773137
[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 46095757
(3-chlorophenyl)-[1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095487
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 92771590
[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46095359
7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2857901
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769149
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769148
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
CID 92772488

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 92772095) is [(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCc3ccccc3[C@@H]2c2ccccc2Cl)cc(OC)c1OC.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is YHXGASIMWBBFGM-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24ClNO4/c1-29-21-14-17(15-22(30-2)24(21)31-3)25(28)27-13-12-16-8-4-5-9-18(16)23(27)19-10-6-7-11-20(19)26/h4-11,14-15,23H,12-13H2,1-3H3/t23-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 437.92 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 92772095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).