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

C24H33N5O — CID 11942119

IUPAC(3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1
InChIInChI=1S/C24H33N5O/c30-24(25-20-9-5-2-6-10-20)23-17-28-12-11-19(23)14-22(28)16-29-15-21(26-27-29)13-18-7-3-1-4-8-18/h2,5-6,9-10,15,18-19,22-23H,1,3-4,7-8,11-14,16-17H2,(H,25,30)/t19-,22+,23-/m0/s1
InChIKeyGVJQUGKOTMFGIV-PMOQBDJRSA-N
MW407.56 g/mol
LogP3.75
Rot. Bonds6

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

(3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942119) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942119
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name(3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1
InChIInChI=1S/C24H33N5O/c30-24(25-20-9-5-2-6-10-20)23-17-28-12-11-19(23)14-22(28)16-29-15-21(26-27-29)13-18-7-3-1-4-8-18/h2,5-6,9-10,15,18-19,22-23H,1,3-4,7-8,11-14,16-17H2,(H,25,30)/t19-,22+,23-/m0/s1
InChIKeyGVJQUGKOTMFGIV-PMOQBDJRSA-N
XLogP3.75
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942119) is (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(Nc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1.
What is the InChIKey of (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is GVJQUGKOTMFGIV-PMOQBDJRSA-N. The full InChI is InChI=1S/C24H33N5O/c30-24(25-20-9-5-2-6-10-20)23-17-28-12-11-19(23)14-22(28)16-29-15-21(26-27-29)13-18-7-3-1-4-8-18/h2,5-6,9-10,15,18-19,22-23H,1,3-4,7-8,11-14,16-17H2,(H,25,30)/t19-,22+,23-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).