(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C24H29NO6 — CID 7097303

About (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 7097303) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 7097303
• Molecular Formula: C24H29NO6
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.20
• IUPAC Name: (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc2c(cc1OC)[C@@H](C)N(C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)CC2
• InChI: InChI=1S/C24H29NO6/c1-15-18-14-20(28-3)19(27-2)13-17(18)9-10-25(15)23(26)8-7-16-11-21(29-4)24(31-6)22(12-16)30-5/h7-8,11-15H,9-10H2,1-6H3/b8-7+/t15-/m1/s1
• InChIKey: GWIGPCOQOMVZJF-MVGZEHJDSA-N
• XLogP: 3.89
• TPSA: 66.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 7097303) is (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc2c(cc1OC)[C@@H](C)N(C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)CC2.

What is the InChIKey of (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is GWIGPCOQOMVZJF-MVGZEHJDSA-N. The full InChI is InChI=1S/C24H29NO6/c1-15-18-14-20(28-3)19(27-2)13-17(18)9-10-25(15)23(26)8-7-16-11-21(29-4)24(31-6)22(12-16)30-5/h7-8,11-15H,9-10H2,1-6H3/b8-7+/t15-/m1/s1.

What are the key properties of (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 427.50 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 7097303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).