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

C21H29N5O — CID 11942131

IUPAC(3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCCCCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1
InChIInChI=1S/C21H29N5O/c1-2-3-7-18-13-26(24-23-18)14-19-12-16-10-11-25(19)15-20(16)21(27)22-17-8-5-4-6-9-17/h4-6,8-9,13,16,19-20H,2-3,7,10-12,14-15H2,1H3,(H,22,27)/t16-,19-,20+/m1/s1
InChIKeyMOTGDGKGLSJPSP-AHRSYUTCSA-N
MW367.50 g/mol
LogP2.97
Rot. Bonds7

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

(3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942131) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is (3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942131
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name(3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCCCCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1
InChIInChI=1S/C21H29N5O/c1-2-3-7-18-13-26(24-23-18)14-19-12-16-10-11-25(19)15-20(16)21(27)22-17-8-5-4-6-9-17/h4-6,8-9,13,16,19-20H,2-3,7,10-12,14-15H2,1H3,(H,22,27)/t16-,19-,20+/m1/s1
InChIKeyMOTGDGKGLSJPSP-AHRSYUTCSA-N
XLogP2.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148602
(3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44715992
(3R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716050
(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942128
(3R,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942988
(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941879
6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148476
(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163154251
(3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162917404
(3R,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942459
(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942155
(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942153

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942131) is (3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is CCCCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1.
What is the InChIKey of (3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is MOTGDGKGLSJPSP-AHRSYUTCSA-N. The full InChI is InChI=1S/C21H29N5O/c1-2-3-7-18-13-26(24-23-18)14-19-12-16-10-11-25(19)15-20(16)21(27)22-17-8-5-4-6-9-17/h4-6,8-9,13,16,19-20H,2-3,7,10-12,14-15H2,1H3,(H,22,27)/t16-,19-,20+/m1/s1.
What are the key properties of (3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 367.50 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).