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

C18H17ClN6 — CID 11175620

IUPAC7-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
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N(C)C)nc2n2cncc12
InChIInChI=1S/C18H17ClN6/c1-11-5-4-6-12(19)16(11)23-17-14-9-20-10-25(14)18-13(21-17)7-8-15(22-18)24(2)3/h4-10H,1-3H3,(H,21,23)
InChIKeyXBBOHYHLZBXYIV-UHFFFAOYSA-N
MW352.83 g/mol
LogP4.05
Rot. Bonds3

About 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

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 (PubChem CID 11175620) has the molecular formula C18H17ClN6 and a molecular weight of 352.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID11175620
Molecular FormulaC18H17ClN6
Molecular Weight352.83 g/mol
Exact Mass352.12
IUPAC Name7-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
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N(C)C)nc2n2cncc12
InChIInChI=1S/C18H17ClN6/c1-11-5-4-6-12(19)16(11)23-17-14-9-20-10-25(14)18-13(21-17)7-8-15(22-18)24(2)3/h4-10H,1-3H3,(H,21,23)
InChIKeyXBBOHYHLZBXYIV-UHFFFAOYSA-N
XLogP4.05
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(Cl)c1Nc1nc2ccc(N(C)C)nc2n2cncc12.
What is the InChIKey of 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?
The InChIKey is XBBOHYHLZBXYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6/c1-11-5-4-6-12(19)16(11)23-17-14-9-20-10-25(14)18-13(21-17)7-8-15(22-18)24(2)3/h4-10H,1-3H3,(H,21,23).
What are the key properties of 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?
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 has a molecular weight of 352.83 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11175620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).