(3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide

C22H27N5O — CID 11942988

IUPAC(3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2=CCCC2)nn1
InChIInChI=1S/C22H27N5O/c28-22(23-18-8-2-1-3-9-18)20-14-26-11-10-17(20)12-19(26)13-27-15-21(24-25-27)16-6-4-5-7-16/h1-3,6,8-9,15,17,19-20H,4-5,7,10-14H2,(H,23,28)/t17-,19+,20-/m0/s1
InChIKeyHOVHQBASUQIYSJ-SXLOBPIMSA-N
MW377.49 g/mol
LogP3.19
Rot. Bonds5

About (3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942988) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942988
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2=CCCC2)nn1
InChIInChI=1S/C22H27N5O/c28-22(23-18-8-2-1-3-9-18)20-14-26-11-10-17(20)12-19(26)13-27-15-21(24-25-27)16-6-4-5-7-16/h1-3,6,8-9,15,17,19-20H,4-5,7,10-14H2,(H,23,28)/t17-,19+,20-/m0/s1
InChIKeyHOVHQBASUQIYSJ-SXLOBPIMSA-N
XLogP3.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163159519
6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148602
(3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942131
(3S,4S,6R)-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163161394
(3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942335
(3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40721952
(3R,4S,6R)-N-benzyl-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942868
(3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941803
(3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40722134
(3S,4R,6R)-N-benzyl-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162797222
(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163154251
(3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716207

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942988) is (3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(Nc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2=CCCC2)nn1.
What is the InChIKey of (3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is HOVHQBASUQIYSJ-SXLOBPIMSA-N. The full InChI is InChI=1S/C22H27N5O/c28-22(23-18-8-2-1-3-9-18)20-14-26-11-10-17(20)12-19(26)13-27-15-21(24-25-27)16-6-4-5-7-16/h1-3,6,8-9,15,17,19-20H,4-5,7,10-14H2,(H,23,28)/t17-,19+,20-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).