5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride

C25H37ClN6 — CID 22249637

About 5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride

5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride (PubChem CID 22249637) has the molecular formula C25H37ClN6 and a molecular weight of 457.07 g/mol. Its IUPAC name is 5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: 5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride
• PubChem CID: 22249637
• Molecular Formula: C25H37ClN6
• Molecular Weight: 457.07 g/mol
• Exact Mass: 456.28
• IUPAC Name: 5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride
• SMILES: CCCC(CCC)N1CCc2c(C)nc3c(-c4cnc(N(C)C)cc4C)c(C)nn3c21.Cl
• InChI: InChI=1S/C25H36N6.ClH/c1-8-10-19(11-9-2)30-13-12-20-17(4)27-24-23(18(5)28-31(24)25(20)30)21-15-26-22(29(6)7)14-16(21)3;/h14-15,19H,8-13H2,1-7H3;1H
• InChIKey: YOIGBJXKOFUDCA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 49.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.07
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride?

The IUPAC name of 5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride (CID 22249637) is 5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride.

What is the SMILES notation for 5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride?

The canonical SMILES for 5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride is CCCC(CCC)N1CCc2c(C)nc3c(-c4cnc(N(C)C)cc4C)c(C)nn3c21.Cl.

What is the InChIKey of 5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride?

The InChIKey is YOIGBJXKOFUDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6.ClH/c1-8-10-19(11-9-2)30-13-12-20-17(4)27-24-23(18(5)28-31(24)25(20)30)21-15-26-22(29(6)7)14-16(21)3;/h14-15,19H,8-13H2,1-7H3;1H.

What are the key properties of 5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride?

5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride has a molecular weight of 457.07 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-heptan-4-yl-7,11-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-yl)-N,N,4-trimethylpyridin-2-amine;hydrochloride is sourced from PubChem (CID 22249637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).