7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene

C17H17ClN6 — CID 139219219

IUPAC7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene
SMILESCCCc1nn(C)c2c1nc(-c1ccc(Cl)cc1)n1c(C)nnc21
InChIInChI=1S/C17H17ClN6/c1-4-5-13-14-15(23(3)22-13)17-21-20-10(2)24(17)16(19-14)11-6-8-12(18)9-7-11/h6-9H,4-5H2,1-3H3
InChIKeyDLXMRYUERAUBFO-UHFFFAOYSA-N
MW340.82 g/mol
LogP3.59
Rot. Bonds3

About 7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene

7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene (PubChem CID 139219219) has the molecular formula C17H17ClN6 and a molecular weight of 340.82 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene
PubChem CID139219219
Molecular FormulaC17H17ClN6
Molecular Weight340.82 g/mol
Exact Mass340.12
IUPAC Name7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene
SMILESCCCc1nn(C)c2c1nc(-c1ccc(Cl)cc1)n1c(C)nnc21
InChIInChI=1S/C17H17ClN6/c1-4-5-13-14-15(23(3)22-13)17-21-20-10(2)24(17)16(19-14)11-6-8-12(18)9-7-11/h6-9H,4-5H2,1-3H3
InChIKeyDLXMRYUERAUBFO-UHFFFAOYSA-N
XLogP3.59
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.82
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene?
The IUPAC name of 7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene (CID 139219219) is 7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene.
What is the SMILES notation for 7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene?
The canonical SMILES for 7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene is CCCc1nn(C)c2c1nc(-c1ccc(Cl)cc1)n1c(C)nnc21.
What is the InChIKey of 7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene?
The InChIKey is DLXMRYUERAUBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6/c1-4-5-13-14-15(23(3)22-13)17-21-20-10(2)24(17)16(19-14)11-6-8-12(18)9-7-11/h6-9H,4-5H2,1-3H3.
What are the key properties of 7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene?
7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene has a molecular weight of 340.82 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5,12-dimethyl-10-propyl-3,4,6,8,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene is sourced from PubChem (CID 139219219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).