[(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate

C29H36N2O4 — CID 70511116

About [(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate

[(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate (PubChem CID 70511116) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is [(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate.

Molecular Properties

• Compound Name: [(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate
• PubChem CID: 70511116
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: [(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate
• SMILES: CC(=O)OC1=C2C3C=C(CCCOC(C)c4ccccn4)C=CC3=C3CCCC[C@@H]3N2C[C@H](O)C1
• InChI: InChI=1S/C29H36N2O4/c1-19(26-10-5-6-14-30-26)34-15-7-8-21-12-13-23-24-9-3-4-11-27(24)31-18-22(33)17-28(35-20(2)32)29(31)25(23)16-21/h5-6,10,12-14,16,19,22,25,27,33H,3-4,7-9,11,15,17-18H2,1-2H3/t19?,22-,25?,27+/m1/s1
• InChIKey: XXHUABKRRIUIHD-OSNFLOTKSA-N
• XLogP: 5.15
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate?

The IUPAC name of [(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate (CID 70511116) is [(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate.

What is the SMILES notation for [(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate?

The canonical SMILES for [(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate is CC(=O)OC1=C2C3C=C(CCCOC(C)c4ccccn4)C=CC3=C3CCCC[C@@H]3N2C[C@H](O)C1.

What is the InChIKey of [(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate?

The InChIKey is XXHUABKRRIUIHD-OSNFLOTKSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-19(26-10-5-6-14-30-26)34-15-7-8-21-12-13-23-24-9-3-4-11-27(24)31-18-22(33)17-28(35-20(2)32)29(31)25(23)16-21/h5-6,10,12-14,16,19,22,25,27,33H,3-4,7-9,11,15,17-18H2,1-2H3/t19?,22-,25?,27+/m1/s1.

What are the key properties of [(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate?

[(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate has a molecular weight of 476.62 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate is sourced from PubChem (CID 70511116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).