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

C26H31N5O3 — CID 74450789

IUPACN-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccc(-c2cn(CC3CC4CCN3CC4C(=O)NCc3ccccc3OC)nn2)cc1
InChIInChI=1S/C26H31N5O3/c1-33-22-9-7-18(8-10-22)24-17-31(29-28-24)15-21-13-19-11-12-30(21)16-23(19)26(32)27-14-20-5-3-4-6-25(20)34-2/h3-10,17,19,21,23H,11-16H2,1-2H3,(H,27,32)
InChIKeyZZWPJAHLSOTZFL-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.99
Rot. Bonds8

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

N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 74450789) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID74450789
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccc(-c2cn(CC3CC4CCN3CC4C(=O)NCc3ccccc3OC)nn2)cc1
InChIInChI=1S/C26H31N5O3/c1-33-22-9-7-18(8-10-22)24-17-31(29-28-24)15-21-13-19-11-12-30(21)16-23(19)26(32)27-14-20-5-3-4-6-25(20)34-2/h3-10,17,19,21,23H,11-16H2,1-2H3,(H,27,32)
InChIKeyZZWPJAHLSOTZFL-UHFFFAOYSA-N
XLogP2.99
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(3S,4S,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162818471
6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73147299
methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate
CID 73149064
(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162796159
(3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162808969
(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942085
(3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163082925
(3S,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162885826
(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

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 74450789) is N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is COc1ccc(-c2cn(CC3CC4CCN3CC4C(=O)NCc3ccccc3OC)nn2)cc1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is ZZWPJAHLSOTZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-33-22-9-7-18(8-10-22)24-17-31(29-28-24)15-21-13-19-11-12-30(21)16-23(19)26(32)27-14-20-5-3-4-6-25(20)34-2/h3-10,17,19,21,23H,11-16H2,1-2H3,(H,27,32).
What are the key properties of N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 74450789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).