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

C25H29N5O — CID 44716207

IUPAC(3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C25H29N5O/c1-28(2)25(31)23-16-29-13-12-21(23)14-22(29)15-30-17-24(26-27-30)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,17,21-23H,12-16H2,1-2H3/t21?,22-,23+/m1/s1
InChIKeyRHEGSCLUDRJLLO-NRSZHQCHSA-N
MW415.54 g/mol
LogP3.41
Rot. Bonds5

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

(3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44716207) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is (3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID44716207
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name(3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C25H29N5O/c1-28(2)25(31)23-16-29-13-12-21(23)14-22(29)15-30-17-24(26-27-30)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,17,21-23H,12-16H2,1-2H3/t21?,22-,23+/m1/s1
InChIKeyRHEGSCLUDRJLLO-NRSZHQCHSA-N
XLogP3.41
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716209
(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
(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-[(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,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942527
(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 26742328
(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)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942335
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 73147256
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 162796232

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44716207) is (3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CN(C)C(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1.
What is the InChIKey of (3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is RHEGSCLUDRJLLO-NRSZHQCHSA-N. The full InChI is InChI=1S/C25H29N5O/c1-28(2)25(31)23-16-29-13-12-21(23)14-22(29)15-30-17-24(26-27-30)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,17,21-23H,12-16H2,1-2H3/t21?,22-,23+/m1/s1.
What are the key properties of (3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44716207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).