(2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C31H36ClNO5 — CID 4602460

IUPAC(2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2ccccc2Cl)cc1OCC
InChIInChI=1S/C31H36ClNO5/c1-5-35-27-14-13-21(18-28(27)36-6-2)17-26-24-20-30(38-8-4)29(37-7-3)19-22(24)15-16-33(26)31(34)23-11-9-10-12-25(23)32/h9-14,18-20,26H,5-8,15-17H2,1-4H3
InChIKeyHDMLIRVSZKUBRT-UHFFFAOYSA-N
MW538.08 g/mol
LogP6.92
Rot. Bonds11

About (2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 4602460) has the molecular formula C31H36ClNO5 and a molecular weight of 538.08 g/mol. Its IUPAC name is (2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID4602460
Molecular FormulaC31H36ClNO5
Molecular Weight538.08 g/mol
Exact Mass537.23
IUPAC Name(2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2ccccc2Cl)cc1OCC
InChIInChI=1S/C31H36ClNO5/c1-5-35-27-14-13-21(18-28(27)36-6-2)17-26-24-20-30(38-8-4)29(37-7-3)19-22(24)15-16-33(26)31(34)23-11-9-10-12-25(23)32/h9-14,18-20,26H,5-8,15-17H2,1-4H3
InChIKeyHDMLIRVSZKUBRT-UHFFFAOYSA-N
XLogP6.92
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.08
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 3801092
[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 98312777
[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 3679057
1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 28989867
[2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 166352255
N-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20787846
ethyl (1R)-6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9498962
(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41145102
methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346932
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835
1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
CID 3622742
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 4602460) is (2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2ccccc2Cl)cc1OCC.
What is the InChIKey of (2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is HDMLIRVSZKUBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClNO5/c1-5-35-27-14-13-21(18-28(27)36-6-2)17-26-24-20-30(38-8-4)29(37-7-3)19-22(24)15-16-33(26)31(34)23-11-9-10-12-25(23)32/h9-14,18-20,26H,5-8,15-17H2,1-4H3.
What are the key properties of (2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 538.08 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 4602460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).