1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one

C25H29NO3 — CID 171157796

About 1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one

1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 171157796) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 171157796
• Molecular Formula: C25H29NO3
• Molecular Weight: 391.51 g/mol
• Exact Mass: 391.21
• IUPAC Name: 1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
• SMILES: COc1ccccc1[C@H]1C2CCCCC2(O)CCN1C(=O)C=Cc1ccccc1
• InChI: InChI=1S/C25H29NO3/c1-29-22-13-6-5-11-20(22)24-21-12-7-8-16-25(21,28)17-18-26(24)23(27)15-14-19-9-3-2-4-10-19/h2-6,9-11,13-15,21,24,28H,7-8,12,16-18H2,1H3/t21?,24-,25?/m0/s1
• InChIKey: FWOFSGVAIHDXDD-QNVARPAVSA-N
• XLogP: 4.60
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.51
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of 1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one (CID 171157796) is 1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one.

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

The canonical SMILES for 1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one is COc1ccccc1[C@H]1C2CCCCC2(O)CCN1C(=O)C=Cc1ccccc1.

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

The InChIKey is FWOFSGVAIHDXDD-QNVARPAVSA-N. The full InChI is InChI=1S/C25H29NO3/c1-29-22-13-6-5-11-20(22)24-21-12-7-8-16-25(21,28)17-18-26(24)23(27)15-14-19-9-3-2-4-10-19/h2-6,9-11,13-15,21,24,28H,7-8,12,16-18H2,1H3/t21?,24-,25?/m0/s1.

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

1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 391.51 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 171157796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).