3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C16H12ClN5 — CID 71295288

IUPAC3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1cccc(Cl)c1-c1nnc2c(C)nc3ncccc3n12
InChIInChI=1S/C16H12ClN5/c1-9-5-3-6-11(17)13(9)16-21-20-15-10(2)19-14-12(22(15)16)7-4-8-18-14/h3-8H,1-2H3
InChIKeyGBABEYRPJLOPCN-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.61
Rot. Bonds1

About 3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 71295288) has the molecular formula C16H12ClN5 and a molecular weight of 309.76 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID71295288
Molecular FormulaC16H12ClN5
Molecular Weight309.76 g/mol
Exact Mass309.08
IUPAC Name3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1cccc(Cl)c1-c1nnc2c(C)nc3ncccc3n12
InChIInChI=1S/C16H12ClN5/c1-9-5-3-6-11(17)13(9)16-21-20-15-10(2)19-14-12(22(15)16)7-4-8-18-14/h3-8H,1-2H3
InChIKeyGBABEYRPJLOPCN-UHFFFAOYSA-N
XLogP3.61
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Related Compounds

2-(4-Chlorophenyl)(1,2,4)triazolo(5,1-a)isoquinoline
CID 68866
2-Phenylimidazo[2,1-a]phthalazin-6-amine
CID 3765310
4-[3-(3-Chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329463
2-(7-chloro-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine
CID 12612431
1-(2-Chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 56933838
Pde2/pde10-IN-1
CID 71295299
1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 132166923
1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 132166959
N-(2-chloro-6-methylphenyl)-12-(4-methylpiperazin-1-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 9866128
7-N-(2-chloro-6-methylphenyl)-12-N,12-N-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine
CID 11175620
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chlorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70981589
5,8-Dimethyl-2-(2-phenylimidazo[1,2-a]pyridin-7-yl)-[1,2,4]triazolo[1,5-a]pyrazine
CID 71151969

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 71295288) is 3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1cccc(Cl)c1-c1nnc2c(C)nc3ncccc3n12.
What is the InChIKey of 3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is GBABEYRPJLOPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5/c1-9-5-3-6-11(17)13(9)16-21-20-15-10(2)19-14-12(22(15)16)7-4-8-18-14/h3-8H,1-2H3.
What are the key properties of 3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 309.76 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylphenyl)-7-methyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 71295288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).