2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine

C32H28N4O6 — CID 178123073

IUPAC2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine
SMILESCOc1cc2c(OC)nc3c4cc5c(cc4cc(OCc4cn(Cc6ccc(C)cc6)nn4)c3c2cc1OC)OCO5
InChIInChI=1S/C32H28N4O6/c1-18-5-7-19(8-6-18)14-36-15-21(34-35-36)16-40-29-10-20-9-27-28(42-17-41-27)11-22(20)31-30(29)23-12-25(37-2)26(38-3)13-24(23)32(33-31)39-4/h5-13,15H,14,16-17H2,1-4H3
InChIKeyMYWKWAGJDRHRTQ-UHFFFAOYSA-N
MW564.60 g/mol
LogP5.82
Rot. Bonds8

About 2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine

2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine (PubChem CID 178123073) has the molecular formula C32H28N4O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is 2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine.

Molecular Properties

Compound Name2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine
PubChem CID178123073
Molecular FormulaC32H28N4O6
Molecular Weight564.60 g/mol
Exact Mass564.20
IUPAC Name2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine
SMILESCOc1cc2c(OC)nc3c4cc5c(cc4cc(OCc4cn(Cc6ccc(C)cc6)nn4)c3c2cc1OC)OCO5
InChIInChI=1S/C32H28N4O6/c1-18-5-7-19(8-6-18)14-36-15-21(34-35-36)16-40-29-10-20-9-27-28(42-17-41-27)11-22(20)31-30(29)23-12-25(37-2)26(38-3)13-24(23)32(33-31)39-4/h5-13,15H,14,16-17H2,1-4H3
InChIKeyMYWKWAGJDRHRTQ-UHFFFAOYSA-N
XLogP5.82
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
CID 164517082
[4-[(1-benzyltriazol-4-yl)methoxy]-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 102140865
2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine
CID 178123065
N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine
CID 21184047
1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole
CID 102367146
5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
CID 139827057
2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile
CID 171338528
5-(6,7-dimethoxy-2,3-dimethylnaphthalen-1-yl)-1,3-benzodioxole
CID 71340713
4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole
CID 118183322
2-methyl-4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]-1,3-thiazole
CID 146135445
N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192750

Frequently Asked Questions

What is the IUPAC name of 2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine?
The IUPAC name of 2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine (CID 178123073) is 2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine.
What is the SMILES notation for 2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine?
The canonical SMILES for 2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine is COc1cc2c(OC)nc3c4cc5c(cc4cc(OCc4cn(Cc6ccc(C)cc6)nn4)c3c2cc1OC)OCO5.
What is the InChIKey of 2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine?
The InChIKey is MYWKWAGJDRHRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O6/c1-18-5-7-19(8-6-18)14-36-15-21(34-35-36)16-40-29-10-20-9-27-28(42-17-41-27)11-22(20)31-30(29)23-12-25(37-2)26(38-3)13-24(23)32(33-31)39-4/h5-13,15H,14,16-17H2,1-4H3.
What are the key properties of 2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine?
2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine has a molecular weight of 564.60 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine is sourced from PubChem (CID 178123073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).