2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone

C33H40N2O5 — CID 73293201

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N2CCCC(c3ccccc3)C2)cc1OC
InChIInChI=1S/C33H40N2O5/c1-37-29-13-12-23(18-30(29)38-2)17-28-27-20-32(40-4)31(39-3)19-25(27)14-16-34(28)22-33(36)35-15-8-11-26(21-35)24-9-6-5-7-10-24/h5-7,9-10,12-13,18-20,26,28H,8,11,14-17,21-22H2,1-4H3
InChIKeyWKMZLMAXSGDHJM-UHFFFAOYSA-N
MW544.69 g/mol
LogP5.27
Rot. Bonds9

About 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone

2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone (PubChem CID 73293201) has the molecular formula C33H40N2O5 and a molecular weight of 544.69 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone
PubChem CID73293201
Molecular FormulaC33H40N2O5
Molecular Weight544.69 g/mol
Exact Mass544.29
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N2CCCC(c3ccccc3)C2)cc1OC
InChIInChI=1S/C33H40N2O5/c1-37-29-13-12-23(18-30(29)38-2)17-28-27-20-32(40-4)31(39-3)19-25(27)14-16-34(28)22-33(36)35-15-8-11-26(21-35)24-9-6-5-7-10-24/h5-7,9-10,12-13,18-20,26,28H,8,11,14-17,21-22H2,1-4H3
InChIKeyWKMZLMAXSGDHJM-UHFFFAOYSA-N
XLogP5.27
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone (CID 73293201) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N2CCCC(c3ccccc3)C2)cc1OC.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone?
The InChIKey is WKMZLMAXSGDHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O5/c1-37-29-13-12-23(18-30(29)38-2)17-28-27-20-32(40-4)31(39-3)19-25(27)14-16-34(28)22-33(36)35-15-8-11-26(21-35)24-9-6-5-7-10-24/h5-7,9-10,12-13,18-20,26,28H,8,11,14-17,21-22H2,1-4H3.
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone?
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone has a molecular weight of 544.69 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-phenylpiperidin-1-yl)ethanone is sourced from PubChem (CID 73293201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).