12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C21H20ClN5O — CID 110188007

IUPAC12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccccc1N1CCN(c2nc3ccc(Cl)nc3n3cccc23)CC1
InChIInChI=1S/C21H20ClN5O/c1-28-18-7-3-2-5-16(18)25-11-13-26(14-12-25)21-17-6-4-10-27(17)20-15(23-21)8-9-19(22)24-20/h2-10H,11-14H2,1H3
InChIKeyCPIUOQRWLLZBPA-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.87
Rot. Bonds3

About 12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 110188007) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID110188007
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccccc1N1CCN(c2nc3ccc(Cl)nc3n3cccc23)CC1
InChIInChI=1S/C21H20ClN5O/c1-28-18-7-3-2-5-16(18)25-11-13-26(14-12-25)21-17-6-4-10-27(17)20-15(23-21)8-9-19(22)24-20/h2-10H,11-14H2,1H3
InChIKeyCPIUOQRWLLZBPA-UHFFFAOYSA-N
XLogP3.87
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 1325761
4-[4-(2-methoxyphenyl)piperazin-1-yl]-8-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 20880232
8-[4-(2-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 82555302
7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10853821
1-(2-chlorophenyl)-4-(3-methoxy-2-pyridinyl)piperazine
CID 171335865
7-pyrrolidin-1-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 19978082
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-2-amine
CID 10109444
4-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methylpyrrolo[2,3-d]pyrimidine
CID 110874996
7-methoxy-4-(4-methylpiperazin-1-yl)pyrrolo[1,2-a]quinoxaline
CID 19978049
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]pyrazine
CID 133487895
6-(2,6-dichlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 56689606

Frequently Asked Questions

What is the IUPAC name of 12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 110188007) is 12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccccc1N1CCN(c2nc3ccc(Cl)nc3n3cccc23)CC1.
What is the InChIKey of 12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is CPIUOQRWLLZBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-28-18-7-3-2-5-16(18)25-11-13-26(14-12-25)21-17-6-4-10-27(17)20-15(23-21)8-9-19(22)24-20/h2-10H,11-14H2,1H3.
What are the key properties of 12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 393.88 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 110188007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).