N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine

C17H14ClN5O — CID 11233080

IUPACN-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
SMILESCOc1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2n1
InChIInChI=1S/C17H14ClN5O/c1-10-4-3-5-11(18)15(10)22-16-13-8-19-9-23(13)17-12(20-16)6-7-14(21-17)24-2/h3-9H,1-2H3,(H,20,22)
InChIKeyCQQOOAGCTKPHKF-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.99
Rot. Bonds3

About N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine

N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine (PubChem CID 11233080) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
PubChem CID11233080
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC NameN-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
SMILESCOc1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2n1
InChIInChI=1S/C17H14ClN5O/c1-10-4-3-5-11(18)15(10)22-16-13-8-19-9-23(13)17-12(20-16)6-7-14(21-17)24-2/h3-9H,1-2H3,(H,20,22)
InChIKeyCQQOOAGCTKPHKF-UHFFFAOYSA-N
XLogP3.99
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The IUPAC name of N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine (CID 11233080) is N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine is COc1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The InChIKey is CQQOOAGCTKPHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c1-10-4-3-5-11(18)15(10)22-16-13-8-19-9-23(13)17-12(20-16)6-7-14(21-17)24-2/h3-9H,1-2H3,(H,20,22).
What are the key properties of N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine has a molecular weight of 339.79 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine is sourced from PubChem (CID 11233080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).