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

C23H33N5O — CID 44716209

IUPAC(3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C23H33N5O/c1-23(2,3)18-8-6-16(7-9-18)21-15-28(25-24-21)13-19-12-17-10-11-27(19)14-20(17)22(29)26(4)5/h6-9,15,17,19-20H,10-14H2,1-5H3/t17?,19-,20+/m1/s1
InChIKeyFSMDBJRXKGKBBO-GQXIWKRZSA-N
MW395.55 g/mol
LogP3.04
Rot. Bonds4

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

(3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44716209) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is (3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID44716209
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name(3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C23H33N5O/c1-23(2,3)18-8-6-16(7-9-18)21-15-28(25-24-21)13-19-12-17-10-11-27(19)14-20(17)22(29)26(4)5/h6-9,15,17,19-20H,10-14H2,1-5H3/t17?,19-,20+/m1/s1
InChIKeyFSMDBJRXKGKBBO-GQXIWKRZSA-N
XLogP3.04
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716207
(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,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-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11939800
(3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40721877
(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)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942527
(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,6R)-N-cyclopropyl-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716307
(3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942593
(3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163082925

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44716209) is (3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide is CN(C)C(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1.
What is the InChIKey of (3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is FSMDBJRXKGKBBO-GQXIWKRZSA-N. The full InChI is InChI=1S/C23H33N5O/c1-23(2,3)18-8-6-16(7-9-18)21-15-28(25-24-21)13-19-12-17-10-11-27(19)14-20(17)22(29)26(4)5/h6-9,15,17,19-20H,10-14H2,1-5H3/t17?,19-,20+/m1/s1.
What are the key properties of (3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44716209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).