bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C35H34Cl2N2O5 — CID 132942889

IUPACbis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Cl)cc1)CC2
InChIInChI=1S/C35H34Cl2N2O5/c1-41-29-17-23-13-15-38(33(27(23)19-31(29)43-3)21-5-9-25(36)10-6-21)35(40)39-16-14-24-18-30(42-2)32(44-4)20-28(24)34(39)22-7-11-26(37)12-8-22/h5-12,17-20,33-34H,13-16H2,1-4H3/t33-,34-/m0/s1
InChIKeyWJDAJJOELKALOE-HEVIKAOCSA-N
MW633.57 g/mol
LogP7.74
Rot. Bonds6

About bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 132942889) has the molecular formula C35H34Cl2N2O5 and a molecular weight of 633.57 g/mol. Its IUPAC name is bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namebis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID132942889
Molecular FormulaC35H34Cl2N2O5
Molecular Weight633.57 g/mol
Exact Mass632.18
IUPAC Namebis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Cl)cc1)CC2
InChIInChI=1S/C35H34Cl2N2O5/c1-41-29-17-23-13-15-38(33(27(23)19-31(29)43-3)21-5-9-25(36)10-6-21)35(40)39-16-14-24-18-30(42-2)32(44-4)20-28(24)34(39)22-7-11-26(37)12-8-22/h5-12,17-20,33-34H,13-16H2,1-4H3/t33-,34-/m0/s1
InChIKeyWJDAJJOELKALOE-HEVIKAOCSA-N
XLogP7.74
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.57
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-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

Frequently Asked Questions

What is the IUPAC name of bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 132942889) is bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Cl)cc1)CC2.
What is the InChIKey of bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is WJDAJJOELKALOE-HEVIKAOCSA-N. The full InChI is InChI=1S/C35H34Cl2N2O5/c1-41-29-17-23-13-15-38(33(27(23)19-31(29)43-3)21-5-9-25(36)10-6-21)35(40)39-16-14-24-18-30(42-2)32(44-4)20-28(24)34(39)22-7-11-26(37)12-8-22/h5-12,17-20,33-34H,13-16H2,1-4H3/t33-,34-/m0/s1.
What are the key properties of bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 633.57 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 132942889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).