2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine

C30H31NO3 — CID 72720517

About 2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine

2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine (PubChem CID 72720517) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine.

Molecular Properties

• Compound Name: 2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
• PubChem CID: 72720517
• Molecular Formula: C30H31NO3
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.23
• IUPAC Name: 2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
• SMILES: COc1cc2c3c(c4ccc(OCc5ccccc5)cc4c2cc1OC)CN1CCCCC1C3
• InChI: InChI=1S/C30H31NO3/c1-32-29-16-26-24-14-21-10-6-7-13-31(21)18-28(24)23-12-11-22(34-19-20-8-4-3-5-9-20)15-25(23)27(26)17-30(29)33-2/h3-5,8-9,11-12,15-17,21H,6-7,10,13-14,18-19H2,1-2H3
• InChIKey: PUIYXKMETSUTLU-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine?

The IUPAC name of 2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine (CID 72720517) is 2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine.

What is the SMILES notation for 2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine?

The canonical SMILES for 2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine is COc1cc2c3c(c4ccc(OCc5ccccc5)cc4c2cc1OC)CN1CCCCC1C3.

What is the InChIKey of 2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine?

The InChIKey is PUIYXKMETSUTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO3/c1-32-29-16-26-24-14-21-10-6-7-13-31(21)18-28(24)23-12-11-22(34-19-20-8-4-3-5-9-20)15-25(23)27(26)17-30(29)33-2/h3-5,8-9,11-12,15-17,21H,6-7,10,13-14,18-19H2,1-2H3.

What are the key properties of 2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine?

2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine has a molecular weight of 453.58 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine is sourced from PubChem (CID 72720517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).