9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

C21H28ClN5O — CID 120988682

About 9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (PubChem CID 120988682) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
• PubChem CID: 120988682
• Molecular Formula: C21H28ClN5O
• Molecular Weight: 401.94 g/mol
• Exact Mass: 401.20
• IUPAC Name: 9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
• SMILES: Cl.NC1C2CCCC1CC(C(=O)Nc1cccc(-c3n[nH]c(C4CC4)n3)c1)C2
• InChI: InChI=1S/C21H27N5O.ClH/c22-18-13-3-1-4-14(18)10-16(9-13)21(27)23-17-6-2-5-15(11-17)20-24-19(25-26-20)12-7-8-12;/h2,5-6,11-14,16,18H,1,3-4,7-10,22H2,(H,23,27)(H,24,25,26);1H
• InChIKey: KVNFGYDHXSDSRG-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 96.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.94
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?

The IUPAC name of 9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (CID 120988682) is 9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.

What is the SMILES notation for 9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?

The canonical SMILES for 9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is Cl.NC1C2CCCC1CC(C(=O)Nc1cccc(-c3n[nH]c(C4CC4)n3)c1)C2.

What is the InChIKey of 9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?

The InChIKey is KVNFGYDHXSDSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.ClH/c22-18-13-3-1-4-14(18)10-16(9-13)21(27)23-17-6-2-5-15(11-17)20-24-19(25-26-20)12-7-8-12;/h2,5-6,11-14,16,18H,1,3-4,7-10,22H2,(H,23,27)(H,24,25,26);1H.

What are the key properties of 9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?

9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is sourced from PubChem (CID 120988682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).