2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine

C22H21NO4 — CID 22296536

IUPAC2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine
SMILESCOc1cc2cnc3cc(C)c4cc(OC)c(OC)cc4c3c2cc1OC
InChIInChI=1S/C22H21NO4/c1-12-6-17-22(16-10-21(27-5)19(25-3)8-14(12)16)15-9-20(26-4)18(24-2)7-13(15)11-23-17/h6-11H,1-5H3
InChIKeyFBESQBJUHLJLDZ-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.88
Rot. Bonds4

About 2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine

2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine (PubChem CID 22296536) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine.

Molecular Properties

Compound Name2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine
PubChem CID22296536
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine
SMILESCOc1cc2cnc3cc(C)c4cc(OC)c(OC)cc4c3c2cc1OC
InChIInChI=1S/C22H21NO4/c1-12-6-17-22(16-10-21(27-5)19(25-3)8-14(12)16)15-9-20(26-4)18(24-2)7-13(15)11-23-17/h6-11H,1-5H3
InChIKeyFBESQBJUHLJLDZ-UHFFFAOYSA-N
XLogP4.88
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine?
The IUPAC name of 2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine (CID 22296536) is 2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine.
What is the SMILES notation for 2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine?
The canonical SMILES for 2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine is COc1cc2cnc3cc(C)c4cc(OC)c(OC)cc4c3c2cc1OC.
What is the InChIKey of 2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine?
The InChIKey is FBESQBJUHLJLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-12-6-17-22(16-10-21(27-5)19(25-3)8-14(12)16)15-9-20(26-4)18(24-2)7-13(15)11-23-17/h6-11H,1-5H3.
What are the key properties of 2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine?
2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine has a molecular weight of 363.41 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,10,11-tetramethoxy-8-methylbenzo[a]phenanthridine is sourced from PubChem (CID 22296536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).