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

C21H29N5O3 — CID 163082925

IUPAC(3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(OC)cc2)nn1
InChIInChI=1S/C21H29N5O3/c1-28-10-8-22-21(27)19-13-25-9-7-16(19)11-17(25)12-26-14-20(23-24-26)15-3-5-18(29-2)6-4-15/h3-6,14,16-17,19H,7-13H2,1-2H3,(H,22,27)/t16-,17+,19+/m0/s1
InChIKeyFQMLBUGOQJMVDH-YQVWRLOYSA-N
MW399.50 g/mol
LogP1.43
Rot. Bonds8

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

(3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 163082925) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID163082925
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(OC)cc2)nn1
InChIInChI=1S/C21H29N5O3/c1-28-10-8-22-21(27)19-13-25-9-7-16(19)11-17(25)12-26-14-20(23-24-26)15-3-5-18(29-2)6-4-15/h3-6,14,16-17,19H,7-13H2,1-2H3,(H,22,27)/t16-,17+,19+/m0/s1
InChIKeyFQMLBUGOQJMVDH-YQVWRLOYSA-N
XLogP1.43
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11943138
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73149226
(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,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
N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74450789
6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73130602
(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)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 25388825
(3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162797178
(3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941803
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 163082925) is (3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is COCCNC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(OC)cc2)nn1.
What is the InChIKey of (3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is FQMLBUGOQJMVDH-YQVWRLOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-28-10-8-22-21(27)19-13-25-9-7-16(19)11-17(25)12-26-14-20(23-24-26)15-3-5-18(29-2)6-4-15/h3-6,14,16-17,19H,7-13H2,1-2H3,(H,22,27)/t16-,17+,19+/m0/s1.
What are the key properties of (3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 163082925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).