(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C28H30ClNO5 — CID 41145102

IUPAC(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C28H30ClNO5/c1-17-6-8-20(14-22(17)29)28(31)30-11-10-19-15-26(34-4)27(35-5)16-21(19)23(30)12-18-7-9-24(32-2)25(13-18)33-3/h6-9,13-16,23H,10-12H2,1-5H3/t23-/m1/s1
InChIKeyLYNHLPRUDOHIAH-HSZRJFAPSA-N
MW496.00 g/mol
LogP5.67
Rot. Bonds7

About (3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 41145102) has the molecular formula C28H30ClNO5 and a molecular weight of 496.00 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID41145102
Molecular FormulaC28H30ClNO5
Molecular Weight496.00 g/mol
Exact Mass495.18
IUPAC Name(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C28H30ClNO5/c1-17-6-8-20(14-22(17)29)28(31)30-11-10-19-15-26(34-4)27(35-5)16-21(19)23(30)12-18-7-9-24(32-2)25(13-18)33-3/h6-9,13-16,23H,10-12H2,1-5H3/t23-/m1/s1
InChIKeyLYNHLPRUDOHIAH-HSZRJFAPSA-N
XLogP5.67
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
N-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20787846
[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 20787862
(1R)-N-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791551
N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3772024
N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5093480
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid
CID 22643389
methyl 2-[(1S)-2-(4-ethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501797
[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone
CID 101334097
2-[(1S)-2-(4-carbamoylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125150003
1-[(3,4-dichlorophenyl)methyl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 22643301

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 41145102) is (3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C)c(Cl)c2)cc1OC.
What is the InChIKey of (3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is LYNHLPRUDOHIAH-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30ClNO5/c1-17-6-8-20(14-22(17)29)28(31)30-11-10-19-15-26(34-4)27(35-5)16-21(19)23(30)12-18-7-9-24(32-2)25(13-18)33-3/h6-9,13-16,23H,10-12H2,1-5H3/t23-/m1/s1.
What are the key properties of (3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 496.00 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 41145102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).