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

C28H35N5O — CID 11941803

IUPAC(3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCc3ccccc3)nn2)cc1
InChIInChI=1S/C28H35N5O/c1-28(2,3)23-11-9-21(10-12-23)26-19-33(31-30-26)17-24-15-22-13-14-32(24)18-25(22)27(34)29-16-20-7-5-4-6-8-20/h4-12,19,22,24-25H,13-18H2,1-3H3,(H,29,34)/t22-,24+,25-/m0/s1
InChIKeyYRKMQAIENMOXNR-CAOCKLPOSA-N
MW457.62 g/mol
LogP4.27
Rot. Bonds6

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

(3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11941803) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is (3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11941803
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name(3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCc3ccccc3)nn2)cc1
InChIInChI=1S/C28H35N5O/c1-28(2,3)23-11-9-21(10-12-23)26-19-33(31-30-26)17-24-15-22-13-14-32(24)18-25(22)27(34)29-16-20-7-5-4-6-8-20/h4-12,19,22,24-25H,13-18H2,1-3H3,(H,29,34)/t22-,24+,25-/m0/s1
InChIKeyYRKMQAIENMOXNR-CAOCKLPOSA-N
XLogP4.27
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941767
(3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942335
(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942647
(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941783
(3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40722134
N-benzyl-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148566
(3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716209
(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163154251
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74714261
(3R,4R,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 25388825
(3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 25388827
(3R,4S,6R)-N-benzyl-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942868

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11941803) is (3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCc3ccccc3)nn2)cc1.
What is the InChIKey of (3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is YRKMQAIENMOXNR-CAOCKLPOSA-N. The full InChI is InChI=1S/C28H35N5O/c1-28(2,3)23-11-9-21(10-12-23)26-19-33(31-30-26)17-24-15-22-13-14-32(24)18-25(22)27(34)29-16-20-7-5-4-6-8-20/h4-12,19,22,24-25H,13-18H2,1-3H3,(H,29,34)/t22-,24+,25-/m0/s1.
What are the key properties of (3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11941803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).