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

C21H29N5O3 — CID 11942089

IUPAC(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccccc2OC)nn1
InChIInChI=1S/C21H29N5O3/c1-28-14-17-11-26(24-23-17)12-18-9-15-7-8-25(18)13-19(15)21(27)22-10-16-5-3-4-6-20(16)29-2/h3-6,11,15,18-19H,7-10,12-14H2,1-2H3,(H,22,27)/t15-,18+,19-/m0/s1
InChIKeyRZDOCCNUHOEHNI-IPELMVKDSA-N
MW399.50 g/mol
LogP1.46
Rot. Bonds8

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

(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942089) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942089
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccccc2OC)nn1
InChIInChI=1S/C21H29N5O3/c1-28-14-17-11-26(24-23-17)12-18-9-15-7-8-25(18)13-19(15)21(27)22-10-16-5-3-4-6-20(16)29-2/h3-6,11,15,18-19H,7-10,12-14H2,1-2H3,(H,22,27)/t15-,18+,19-/m0/s1
InChIKeyRZDOCCNUHOEHNI-IPELMVKDSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942089) is (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is COCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccccc2OC)nn1.
What is the InChIKey of (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is RZDOCCNUHOEHNI-IPELMVKDSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-28-14-17-11-26(24-23-17)12-18-9-15-7-8-25(18)13-19(15)21(27)22-10-16-5-3-4-6-20(16)29-2/h3-6,11,15,18-19H,7-10,12-14H2,1-2H3,(H,22,27)/t15-,18+,19-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).