3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride

C18H24ClN7OS — CID 67280177

About 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride (PubChem CID 67280177) has the molecular formula C18H24ClN7OS and a molecular weight of 421.96 g/mol. Its IUPAC name is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride.

Molecular Properties

• Compound Name: 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride
• PubChem CID: 67280177
• Molecular Formula: C18H24ClN7OS
• Molecular Weight: 421.96 g/mol
• Exact Mass: 421.15
• IUPAC Name: 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride
• SMILES: CNC1CSc2nc(N)nc3c2c(nn3Cc2ncc(C)c(OC)c2C)C1.Cl
• InChI: InChI=1S/C18H23N7OS.ClH/c1-9-6-21-13(10(2)15(9)26-4)7-25-16-14-12(24-25)5-11(20-3)8-27-17(14)23-18(19)22-16;/h6,11,20H,5,7-8H2,1-4H3,(H2,19,22,23);1H
• InChIKey: RIQSMJZXJOIFDB-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 103.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.96
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride?

The IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride (CID 67280177) is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride.

What is the SMILES notation for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride?

The canonical SMILES for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride is CNC1CSc2nc(N)nc3c2c(nn3Cc2ncc(C)c(OC)c2C)C1.Cl.

What is the InChIKey of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride?

The InChIKey is RIQSMJZXJOIFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7OS.ClH/c1-9-6-21-13(10(2)15(9)26-4)7-25-16-14-12(24-25)5-11(20-3)8-27-17(14)23-18(19)22-16;/h6,11,20H,5,7-8H2,1-4H3,(H2,19,22,23);1H.

What are the key properties of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride?

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride has a molecular weight of 421.96 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride is sourced from PubChem (CID 67280177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).