N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine

C27H34N2O3 — CID 123881757

About N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine

N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine (PubChem CID 123881757) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine.

Molecular Properties

• Compound Name: N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
• PubChem CID: 123881757
• Molecular Formula: C27H34N2O3
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.26
• IUPAC Name: N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
• SMILES: CCCCNC1c2c(c3cc(OC)c(OC)cc3c3cc(OC)ccc23)CN2CCCC12
• InChI: InChI=1S/C27H34N2O3/c1-5-6-11-28-27-23-8-7-12-29(23)16-22-21-15-25(32-4)24(31-3)14-20(21)19-13-17(30-2)9-10-18(19)26(22)27/h9-10,13-15,23,27-28H,5-8,11-12,16H2,1-4H3
• InChIKey: LBCUMVZQBBHDTJ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine?

The IUPAC name of N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine (CID 123881757) is N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine.

What is the SMILES notation for N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine?

The canonical SMILES for N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine is CCCCNC1c2c(c3cc(OC)c(OC)cc3c3cc(OC)ccc23)CN2CCCC12.

What is the InChIKey of N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine?

The InChIKey is LBCUMVZQBBHDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-5-6-11-28-27-23-8-7-12-29(23)16-22-21-15-25(32-4)24(31-3)14-20(21)19-13-17(30-2)9-10-18(19)26(22)27/h9-10,13-15,23,27-28H,5-8,11-12,16H2,1-4H3.

What are the key properties of N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine?

N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine has a molecular weight of 434.58 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine is sourced from PubChem (CID 123881757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).