(3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C22H32N6O2 — CID 44716001

IUPAC(3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CN(C)C)nn1
InChIInChI=1S/C22H32N6O2/c1-26(2)12-18-13-28(25-24-18)14-19-10-16-8-9-27(19)15-20(16)22(29)23-11-17-6-4-5-7-21(17)30-3/h4-7,13,16,19-20H,8-12,14-15H2,1-3H3,(H,23,29)/t16?,19-,20+/m1/s1
InChIKeyQPNKSAQUSPIJEX-OHAXFNJZSA-N
MW412.54 g/mol
LogP1.38
Rot. Bonds8

About (3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44716001) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID44716001
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name(3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CN(C)C)nn1
InChIInChI=1S/C22H32N6O2/c1-26(2)12-18-13-28(25-24-18)14-19-10-16-8-9-27(19)15-20(16)22(29)23-11-17-6-4-5-7-21(17)30-3/h4-7,13,16,19-20H,8-12,14-15H2,1-3H3,(H,23,29)/t16?,19-,20+/m1/s1
InChIKeyQPNKSAQUSPIJEX-OHAXFNJZSA-N
XLogP1.38
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44716001) is (3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is COc1ccccc1CNC(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CN(C)C)nn1.
What is the InChIKey of (3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is QPNKSAQUSPIJEX-OHAXFNJZSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-26(2)12-18-13-28(25-24-18)14-19-10-16-8-9-27(19)15-20(16)22(29)23-11-17-6-4-5-7-21(17)30-3/h4-7,13,16,19-20H,8-12,14-15H2,1-3H3,(H,23,29)/t16?,19-,20+/m1/s1.
What are the key properties of (3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44716001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).