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

C21H30N5O+ — CID 11942128

IUPAC(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCCCCc1cn(C[C@H]2C[C@@H]3CC[NH+]2C[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)/p+1/t16-,19+,20-/m0/s1
InChIKeyMOTGDGKGLSJPSP-DBVUQKKJSA-O
MW368.51 g/mol
LogP1.55
Rot. Bonds7

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

(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942128) has the molecular formula C21H30N5O+ and a molecular weight of 368.51 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942128
Molecular FormulaC21H30N5O+
Molecular Weight368.51 g/mol
Exact Mass368.24
IUPAC Name(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCCCCc1cn(C[C@H]2C[C@@H]3CC[NH+]2C[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)/p+1/t16-,19+,20-/m0/s1
InChIKeyMOTGDGKGLSJPSP-DBVUQKKJSA-O
XLogP1.55
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942132
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
(3R,4S,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941886
(3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942642
(3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942460
(3R,4S,6R)-N-benzyl-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942038
(3R,4R,6R)-N-cyclopropyl-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942230
(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942256
(3R,4R,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941804
(3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44715992
(3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942220

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide (CID 11942128) is (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide is CCCCc1cn(C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)Nc2ccccc2)nn1.
What is the InChIKey of (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is MOTGDGKGLSJPSP-DBVUQKKJSA-O. 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)/p+1/t16-,19+,20-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 368.51 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).