3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one

C29H36N2O4 — CID 171157764

About 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one (PubChem CID 171157764) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one
• PubChem CID: 171157764
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one
• SMILES: CCN(CC)c1ccc([C@H]2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C29H36N2O4/c1-3-30(4-2)23-12-10-22(11-13-23)28-24-7-5-6-16-29(24,33)17-18-31(28)27(32)15-9-21-8-14-25-26(19-21)35-20-34-25/h8-15,19,24,28,33H,3-7,16-18,20H2,1-2H3/t24?,28-,29?/m0/s1
• InChIKey: JVVADJZDSMGGOB-QGWOHMFHSA-N
• XLogP: 5.17
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one (CID 171157764) is 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one is CCN(CC)c1ccc([C@H]2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)cc1.

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

The InChIKey is JVVADJZDSMGGOB-QGWOHMFHSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-3-30(4-2)23-12-10-22(11-13-23)28-24-7-5-6-16-29(24,33)17-18-31(28)27(32)15-9-21-8-14-25-26(19-21)35-20-34-25/h8-15,19,24,28,33H,3-7,16-18,20H2,1-2H3/t24?,28-,29?/m0/s1.

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

3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 476.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 171157764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).