9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

C16H22ClN5O — CID 120991865

IUPAC9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
SMILESCl.NC1C2CCCC1CC(C(=O)Nc1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C16H21N5O.ClH/c17-15-9-2-1-3-10(15)7-11(6-9)16(22)18-12-4-5-13-14(8-12)20-21-19-13;/h4-5,8-11,15H,1-3,6-7,17H2,(H,18,22)(H,19,20,21);1H
InChIKeyPOOPROIYMRHPBO-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.47
Rot. Bonds2

About 9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (PubChem CID 120991865) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
PubChem CID120991865
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
SMILESCl.NC1C2CCCC1CC(C(=O)Nc1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C16H21N5O.ClH/c17-15-9-2-1-3-10(15)7-11(6-9)16(22)18-12-4-5-13-14(8-12)20-21-19-13;/h4-5,8-11,15H,1-3,6-7,17H2,(H,18,22)(H,19,20,21);1H
InChIKeyPOOPROIYMRHPBO-UHFFFAOYSA-N
XLogP2.47
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974751
9-amino-N-(2-cyclopropyl-1-methylbenzimidazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120993673
N-(2H-benzotriazol-5-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119280134
9-amino-N-[4-(2-amino-2-oxoethoxy)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985118
9-amino-N-[3-(butanoylamino)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120986622
9-amino-N-[4-(2,2-difluoroethoxy)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120991717
9-amino-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120988110
9-amino-N-[3-(2-methylpropanoylamino)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985581
9-amino-N-(3-bromo-4-methoxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120989691
9-amino-N-(3-fluoro-4-methoxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120986338
9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120988682
9-amino-N-[4-(difluoromethoxy)-3-fluorophenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120986614

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The IUPAC name of 9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (CID 120991865) is 9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.
What is the SMILES notation for 9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The canonical SMILES for 9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is Cl.NC1C2CCCC1CC(C(=O)Nc1ccc3n[nH]nc3c1)C2.
What is the InChIKey of 9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The InChIKey is POOPROIYMRHPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O.ClH/c17-15-9-2-1-3-10(15)7-11(6-9)16(22)18-12-4-5-13-14(8-12)20-21-19-13;/h4-5,8-11,15H,1-3,6-7,17H2,(H,18,22)(H,19,20,21);1H.
What are the key properties of 9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride has a molecular weight of 335.84 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is sourced from PubChem (CID 120991865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).