[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride

C30H35ClN2O4 — CID 70814863

About [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride

[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride (PubChem CID 70814863) has the molecular formula C30H35ClN2O4 and a molecular weight of 523.07 g/mol. Its IUPAC name is [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride
• PubChem CID: 70814863
• Molecular Formula: C30H35ClN2O4
• Molecular Weight: 523.07 g/mol
• Exact Mass: 522.23
• IUPAC Name: [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride
• SMILES: COc1ccccc1CN1Cc2ccccc2CC1C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1C.Cl
• InChI: InChI=1S/C30H34N2O4.ClH/c1-20-25-17-29(36-4)28(35-3)16-22(25)13-14-32(20)30(33)26-15-21-9-5-6-10-23(21)18-31(26)19-24-11-7-8-12-27(24)34-2;/h5-12,16-17,20,26H,13-15,18-19H2,1-4H3;1H/t20-,26?;/m0./s1
• InChIKey: JRXIQCDBDGCHQX-WTENDOMTSA-N
• XLogP: 5.21
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.07
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride?

The IUPAC name of [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride (CID 70814863) is [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride.

What is the SMILES notation for [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride?

The canonical SMILES for [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride is COc1ccccc1CN1Cc2ccccc2CC1C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1C.Cl.

What is the InChIKey of [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride?

The InChIKey is JRXIQCDBDGCHQX-WTENDOMTSA-N. The full InChI is InChI=1S/C30H34N2O4.ClH/c1-20-25-17-29(36-4)28(35-3)16-22(25)13-14-32(20)30(33)26-15-21-9-5-6-10-23(21)18-31(26)19-24-11-7-8-12-27(24)34-2;/h5-12,16-17,20,26H,13-15,18-19H2,1-4H3;1H/t20-,26?;/m0./s1.

What are the key properties of [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride?

[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride has a molecular weight of 523.07 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 70814863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).