1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine

C27H34N2O3 — CID 91102513

About 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine

1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine (PubChem CID 91102513) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine.

Molecular Properties

• Compound Name: 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine
• PubChem CID: 91102513
• Molecular Formula: C27H34N2O3
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.26
• IUPAC Name: 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine
• SMILES: C=C(NOCC(C)C)c1ccc(C2=N[C@@H]3CCCC[C@@H]3c3cc(OC)c(OC)cc32)cc1
• InChI: InChI=1S/C27H34N2O3/c1-17(2)16-32-29-18(3)19-10-12-20(13-11-19)27-23-15-26(31-5)25(30-4)14-22(23)21-8-6-7-9-24(21)28-27/h10-15,17,21,24,29H,3,6-9,16H2,1-2,4-5H3/t21-,24-/m1/s1
• InChIKey: MZLARZSKTUSNTQ-ZJSXRUAMSA-N
• XLogP: 5.73
• TPSA: 52.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine?

The IUPAC name of 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine (CID 91102513) is 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine.

What is the SMILES notation for 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine?

The canonical SMILES for 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine is C=C(NOCC(C)C)c1ccc(C2=N[C@@H]3CCCC[C@@H]3c3cc(OC)c(OC)cc32)cc1.

What is the InChIKey of 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine?

The InChIKey is MZLARZSKTUSNTQ-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-17(2)16-32-29-18(3)19-10-12-20(13-11-19)27-23-15-26(31-5)25(30-4)14-22(23)21-8-6-7-9-24(21)28-27/h10-15,17,21,24,29H,3,6-9,16H2,1-2,4-5H3/t21-,24-/m1/s1.

What are the key properties of 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine?

1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine has a molecular weight of 434.58 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine is sourced from PubChem (CID 91102513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).