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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Related Compounds

Papaverine
CID 4680
Sanguinarine
CID 5154
Papaverine Hydrochloride
CID 6084
Ethaverine
CID 3280
Ethaverine Hydrochloride
CID 5702159
Sanguinarine chloride
CID 68635
Palmatine
CID 19009
Moxaverine
CID 70882
Chelerythrine
CID 2703
Chelerythrine, chloride
CID 72311
Nitidine, chloride
CID 25659
Palmatine Chloride
CID 73442

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).