5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine

C25H23NO2 — CID 1103166

IUPAC5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine
SMILESCOc1ccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)cc1OC
InChIInChI=1S/C25H23NO2/c1-27-22-14-12-17(15-23(22)28-2)25-20-10-6-5-9-19(20)24-18-8-4-3-7-16(18)11-13-21(24)26-25/h3-4,7-8,11-15H,5-6,9-10H2,1-2H3
InChIKeyIBOMWGOJQBIEKX-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.95
Rot. Bonds3

About 5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine

5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine (PubChem CID 1103166) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine
PubChem CID1103166
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine
SMILESCOc1ccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)cc1OC
InChIInChI=1S/C25H23NO2/c1-27-22-14-12-17(15-23(22)28-2)25-20-10-6-5-9-19(20)24-18-8-4-3-7-16(18)11-13-21(24)26-25/h3-4,7-8,11-15H,5-6,9-10H2,1-2H3
InChIKeyIBOMWGOJQBIEKX-UHFFFAOYSA-N
XLogP5.95
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine (CID 1103166) is 5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine is COc1ccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
The InChIKey is IBOMWGOJQBIEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c1-27-22-14-12-17(15-23(22)28-2)25-20-10-6-5-9-19(20)24-18-8-4-3-7-16(18)11-13-21(24)26-25/h3-4,7-8,11-15H,5-6,9-10H2,1-2H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine has a molecular weight of 369.46 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine is sourced from PubChem (CID 1103166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).