(3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C18H24N6O — CID 40721877

IUPAC(3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1
InChIInChI=1S/C18H24N6O/c1-22(2)18(25)15-11-23-8-6-13(15)9-14(23)10-24-12-17(20-21-24)16-5-3-4-7-19-16/h3-5,7,12-15H,6,8-11H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyDQPPQAAUUJYYLY-ZNMIVQPWSA-N
MW340.43 g/mol
LogP1.14
Rot. Bonds4

About (3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 40721877) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is (3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID40721877
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name(3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1
InChIInChI=1S/C18H24N6O/c1-22(2)18(25)15-11-23-8-6-13(15)9-14(23)10-24-12-17(20-21-24)16-5-3-4-7-19-16/h3-5,7,12-15H,6,8-11H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyDQPPQAAUUJYYLY-ZNMIVQPWSA-N
XLogP1.14
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 40721877) is (3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1.
What is the InChIKey of (3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is DQPPQAAUUJYYLY-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H24N6O/c1-22(2)18(25)15-11-23-8-6-13(15)9-14(23)10-24-12-17(20-21-24)16-5-3-4-7-19-16/h3-5,7,12-15H,6,8-11H2,1-2H3/t13-,14+,15-/m0/s1.
What are the key properties of (3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 40721877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).