methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate

C20H22ClNO4 — CID 134913357

IUPACmethyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate
SMILESCOC(=O)C1CCc2c(-c3ccc(OC)c(OC)c3)nc(Cl)c(C)c2C1
InChIInChI=1S/C20H22ClNO4/c1-11-15-9-13(20(23)26-4)5-7-14(15)18(22-19(11)21)12-6-8-16(24-2)17(10-12)25-3/h6,8,10,13H,5,7,9H2,1-4H3
InChIKeyWDACVCKKPQTSFD-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.01
Rot. Bonds4

About methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate

methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate (PubChem CID 134913357) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate
PubChem CID134913357
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Namemethyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate
SMILESCOC(=O)C1CCc2c(-c3ccc(OC)c(OC)c3)nc(Cl)c(C)c2C1
InChIInChI=1S/C20H22ClNO4/c1-11-15-9-13(20(23)26-4)5-7-14(15)18(22-19(11)21)12-6-8-16(24-2)17(10-12)25-3/h6,8,10,13H,5,7,9H2,1-4H3
InChIKeyWDACVCKKPQTSFD-UHFFFAOYSA-N
XLogP4.01
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate 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

methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 154780795
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
CID 82567876
19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one
CID 53473367
2,4-bis(3,4-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 101176072
methyl (2R)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22882753
methyl 5-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 154373280
4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 101071642
methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 70230270
4-chloro-2-[3-(difluoromethoxy)-4-methoxyphenyl]-5,6-dimethylpyrimidine
CID 60996659
N-(3,4-dimethoxyphenyl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 110680789
N-[2-(3,4-dimethoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]cyclopentanecarboxamide
CID 42693785
4-chloro-2-(3,4-dimethoxyphenyl)-6-methylpyrimidine
CID 43557828

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate?
The IUPAC name of methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate (CID 134913357) is methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate?
The canonical SMILES for methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate is COC(=O)C1CCc2c(-c3ccc(OC)c(OC)c3)nc(Cl)c(C)c2C1.
What is the InChIKey of methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate?
The InChIKey is WDACVCKKPQTSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-11-15-9-13(20(23)26-4)5-7-14(15)18(22-19(11)21)12-6-8-16(24-2)17(10-12)25-3/h6,8,10,13H,5,7,9H2,1-4H3.
What are the key properties of methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate?
methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate has a molecular weight of 375.85 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate is sourced from PubChem (CID 134913357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).