(E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C27H33NO5 — CID 6569174

About (E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 6569174) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is (E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 6569174
• Molecular Formula: C27H33NO5
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.24
• IUPAC Name: (E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)N2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2ccc(OC)cc2OC)cc1
• InChI: InChI=1S/C27H33NO5/c1-31-20-10-7-19(8-11-20)9-14-25(29)28-17-16-27(30)15-5-4-6-23(27)26(28)22-13-12-21(32-2)18-24(22)33-3/h7-14,18,23,26,30H,4-6,15-17H2,1-3H3/b14-9+/t23-,26+,27+/m1/s1
• InChIKey: LHQKOVORESNYJH-MCURXMAZSA-N
• XLogP: 4.62
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 6569174) is (E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2ccc(OC)cc2OC)cc1.

What is the InChIKey of (E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?

The InChIKey is LHQKOVORESNYJH-MCURXMAZSA-N. The full InChI is InChI=1S/C27H33NO5/c1-31-20-10-7-19(8-11-20)9-14-25(29)28-17-16-27(30)15-5-4-6-23(27)26(28)22-13-12-21(32-2)18-24(22)33-3/h7-14,18,23,26,30H,4-6,15-17H2,1-3H3/b14-9+/t23-,26+,27+/m1/s1.

What are the key properties of (E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?

(E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 451.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6569174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).