2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide

About 2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide

2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide (PubChem CID 139968420) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide.

Molecular Properties

Compound Name	2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide
PubChem CID	139968420
Molecular Formula	C30H36N2O6
Molecular Weight	520.63 g/mol
Exact Mass	520.26
IUPAC Name	2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide
SMILES	COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NC(OC)c2ccccc2)cc1OC
InChI	InChI=1S/C30H36N2O6/c1-34-25-12-11-20(16-26(25)35-2)15-24-23-18-28(37-4)27(36-3)17-22(23)13-14-32(24)19-29(33)31-30(38-5)21-9-7-6-8-10-21/h6-12,16-18,24,30H,13-15,19H2,1-5H3,(H,31,33)/t24-,30?/m0/s1
InChIKey	CRCSGYJRJJBHJL-YJJLJQPASA-N
XLogP	4.32
TPSA	78.49 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide?

The IUPAC name of 2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide (CID 139968420) is 2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide.

What is the SMILES notation for 2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide?

The canonical SMILES for 2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide is COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NC(OC)c2ccccc2)cc1OC.

What is the InChIKey of 2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide?

The InChIKey is CRCSGYJRJJBHJL-YJJLJQPASA-N. The full InChI is InChI=1S/C30H36N2O6/c1-34-25-12-11-20(16-26(25)35-2)15-24-23-18-28(37-4)27(36-3)17-22(23)13-14-32(24)19-29(33)31-30(38-5)21-9-7-6-8-10-21/h6-12,16-18,24,30H,13-15,19H2,1-5H3,(H,31,33)/t24-,30?/m0/s1.

What are the key properties of 2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide?

2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide has a molecular weight of 520.63 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide is sourced from PubChem (CID 139968420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).