8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine

C15H15N7S — CID 11416112

IUPAC8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine
SMILESCNc1nc2sc(NCc3cccnc3)nc2c2c1ncn2C
InChIInChI=1S/C15H15N7S/c1-16-13-10-12(22(2)8-19-10)11-14(21-13)23-15(20-11)18-7-9-4-3-5-17-6-9/h3-6,8H,7H2,1-2H3,(H,16,21)(H,18,20)
InChIKeyQBOQDEBZQIZNCU-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.63
Rot. Bonds4

About 8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine

8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine (PubChem CID 11416112) has the molecular formula C15H15N7S and a molecular weight of 325.40 g/mol. Its IUPAC name is 8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine.

Molecular Properties

Compound Name8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine
PubChem CID11416112
Molecular FormulaC15H15N7S
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Name8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine
SMILESCNc1nc2sc(NCc3cccnc3)nc2c2c1ncn2C
InChIInChI=1S/C15H15N7S/c1-16-13-10-12(22(2)8-19-10)11-14(21-13)23-15(20-11)18-7-9-4-3-5-17-6-9/h3-6,8H,7H2,1-2H3,(H,16,21)(H,18,20)
InChIKeyQBOQDEBZQIZNCU-UHFFFAOYSA-N
XLogP2.63
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine?
The IUPAC name of 8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine (CID 11416112) is 8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine.
What is the SMILES notation for 8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine?
The canonical SMILES for 8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine is CNc1nc2sc(NCc3cccnc3)nc2c2c1ncn2C.
What is the InChIKey of 8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine?
The InChIKey is QBOQDEBZQIZNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7S/c1-16-13-10-12(22(2)8-19-10)11-14(21-13)23-15(20-11)18-7-9-4-3-5-17-6-9/h3-6,8H,7H2,1-2H3,(H,16,21)(H,18,20).
What are the key properties of 8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine?
8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine has a molecular weight of 325.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,12-dimethyl-4-N-(pyridin-3-ylmethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine is sourced from PubChem (CID 11416112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).