(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C17H22N6O2 — CID 72935256

IUPAC(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C17H22N6O2/c1-21(2)17(25)22-8-11-3-5-13(10-22)23(9-11)16(24)12-4-6-14-15(7-12)19-20-18-14/h4,6-7,11,13H,3,5,8-10H2,1-2H3,(H,18,19,20)/t11-,13+/m0/s1
InChIKeyYIKPAHQFIRSSTJ-WCQYABFASA-N
MW342.40 g/mol
LogP1.18
Rot. Bonds1

About (1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 72935256) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID72935256
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C17H22N6O2/c1-21(2)17(25)22-8-11-3-5-13(10-22)23(9-11)16(24)12-4-6-14-15(7-12)19-20-18-14/h4,6-7,11,13H,3,5,8-10H2,1-2H3,(H,18,19,20)/t11-,13+/m0/s1
InChIKeyYIKPAHQFIRSSTJ-WCQYABFASA-N
XLogP1.18
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70747511
(1R,5R)-N,N-dimethyl-6-[4-(tetrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72851895
(1S,5S)-6-[4-(difluoromethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133120286
(1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 164634076
(1R,5R)-N,N-dimethyl-6-[2-(2H-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72879586
(1R,5R)-6-(1H-indazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72870268
(1R,5R)-6-(2-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72941067
(1S,5S)-6-(5-ethyl-1,3-oxazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133132634
(1R,5R)-6-(5-ethyl-1,3-oxazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72847262
(1S,5S)-6-(2,4-dimethoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133128191
2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 126851315
(1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72918973

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 72935256) is (1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3n[nH]nc3c1)C2.
What is the InChIKey of (1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is YIKPAHQFIRSSTJ-WCQYABFASA-N. The full InChI is InChI=1S/C17H22N6O2/c1-21(2)17(25)22-8-11-3-5-13(10-22)23(9-11)16(24)12-4-6-14-15(7-12)19-20-18-14/h4,6-7,11,13H,3,5,8-10H2,1-2H3,(H,18,19,20)/t11-,13+/m0/s1.
What are the key properties of (1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 72935256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).