(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride

C29H36ClN5O3 — CID 70077556

About (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride

(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride (PubChem CID 70077556) has the molecular formula C29H36ClN5O3 and a molecular weight of 538.09 g/mol. Its IUPAC name is (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride
• PubChem CID: 70077556
• Molecular Formula: C29H36ClN5O3
• Molecular Weight: 538.09 g/mol
• Exact Mass: 537.25
• IUPAC Name: (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(-n2nc(C)n(-c3ccc(CCC(=O)OC4CC5CC(C4C)C5(C)C)cc3)c2=O)cc1
• InChI: InChI=1S/C29H35N5O3.ClH/c1-17-24-15-21(29(24,3)4)16-25(17)37-26(35)14-7-19-5-10-22(11-6-19)33-18(2)32-34(28(33)36)23-12-8-20(9-13-23)27(30)31;/h5-6,8-13,17,21,24-25H,7,14-16H2,1-4H3,(H3,30,31);1H
• InChIKey: JAVFRTUJARGWMW-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 115.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.09
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride?

The IUPAC name of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride (CID 70077556) is (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride.

What is the SMILES notation for (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride?

The canonical SMILES for (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-n2nc(C)n(-c3ccc(CCC(=O)OC4CC5CC(C4C)C5(C)C)cc3)c2=O)cc1.

What is the InChIKey of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride?

The InChIKey is JAVFRTUJARGWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3.ClH/c1-17-24-15-21(29(24,3)4)16-25(17)37-26(35)14-7-19-5-10-22(11-6-19)33-18(2)32-34(28(33)36)23-12-8-20(9-13-23)27(30)31;/h5-6,8-13,17,21,24-25H,7,14-16H2,1-4H3,(H3,30,31);1H.

What are the key properties of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride?

(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride has a molecular weight of 538.09 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 70077556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).