5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C20H12ClN5O2 — CID 66507347

IUPAC5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCN1C(=O)c2cnc3c(c(-c4cccnc4)nn3-c3ccc(Cl)cc3)c2C1=O
InChIInChI=1S/C20H12ClN5O2/c1-25-19(27)14-10-23-18-16(15(14)20(25)28)17(11-3-2-8-22-9-11)24-26(18)13-6-4-12(21)5-7-13/h2-10H,1H3
InChIKeyALCTXNCYXHNRBK-UHFFFAOYSA-N
MW389.80 g/mol
LogP3.36
Rot. Bonds2

About 5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 66507347) has the molecular formula C20H12ClN5O2 and a molecular weight of 389.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID66507347
Molecular FormulaC20H12ClN5O2
Molecular Weight389.80 g/mol
Exact Mass389.07
IUPAC Name5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCN1C(=O)c2cnc3c(c(-c4cccnc4)nn3-c3ccc(Cl)cc3)c2C1=O
InChIInChI=1S/C20H12ClN5O2/c1-25-19(27)14-10-23-18-16(15(14)20(25)28)17(11-3-2-8-22-9-11)24-26(18)13-6-4-12(21)5-7-13/h2-10H,1H3
InChIKeyALCTXNCYXHNRBK-UHFFFAOYSA-N
XLogP3.36
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione with MolForge

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Related Compounds

5-(2-fluorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507571
11-(3-chloro-4-fluorophenyl)-5-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506919
5-(3,5-difluorophenyl)-11-methyl-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506633
3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507079
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507408
5-(4-chlorophenyl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507993
5-(4-chlorophenyl)-11-(3,4-dimethylphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507823
5-(3,5-difluorophenyl)-3-(4-methoxyphenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507343
1-(4-chlorophenyl)-3-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4590575
5-(4-chlorophenyl)-3-methyl-11-naphthalen-1-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507685
4-(4-chlorophenyl)-1,3-diphenylpyrazolo[3,4-b]pyridine
CID 164611471
3-(4-methoxyphenyl)-5,11-dimethyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507280

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 66507347) is 5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is CN1C(=O)c2cnc3c(c(-c4cccnc4)nn3-c3ccc(Cl)cc3)c2C1=O.
What is the InChIKey of 5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is ALCTXNCYXHNRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5O2/c1-25-19(27)14-10-23-18-16(15(14)20(25)28)17(11-3-2-8-22-9-11)24-26(18)13-6-4-12(21)5-7-13/h2-10H,1H3.
What are the key properties of 5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 389.80 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 66507347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).