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

C20H27N5O2 — CID 11941749

IUPAC(3R,4S,6R)-N,N-dimethyl-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1
InChIInChI=1S/C20H27N5O2/c1-23(2)20(26)19-13-24-9-8-15(19)10-17(24)12-25-11-16(21-22-25)14-27-18-6-4-3-5-7-18/h3-7,11,15,17,19H,8-10,12-14H2,1-2H3/t15-,17+,19-/m0/s1
InChIKeyNUTRHNNFSVCCQO-WDYCEAGBSA-N
MW369.47 g/mol
LogP1.66
Rot. Bonds6

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

(3R,4S,6R)-N,N-dimethyl-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11941749) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3R,4S,6R)-N,N-dimethyl-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-N,N-dimethyl-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11941749
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name(3R,4S,6R)-N,N-dimethyl-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1
InChIInChI=1S/C20H27N5O2/c1-23(2)20(26)19-13-24-9-8-15(19)10-17(24)12-25-11-16(21-22-25)14-27-18-6-4-3-5-7-18/h3-7,11,15,17,19H,8-10,12-14H2,1-2H3/t15-,17+,19-/m0/s1
InChIKeyNUTRHNNFSVCCQO-WDYCEAGBSA-N
XLogP1.66
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.66
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-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-N,N-dimethyl-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11941749) is (3R,4S,6R)-N,N-dimethyl-6-[[4-(phenoxymethyl)triazol-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-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-N,N-dimethyl-6-[[4-(phenoxymethyl)triazol-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(COc2ccccc2)nn1.
What is the InChIKey of (3R,4S,6R)-N,N-dimethyl-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is NUTRHNNFSVCCQO-WDYCEAGBSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-23(2)20(26)19-13-24-9-8-15(19)10-17(24)12-25-11-16(21-22-25)14-27-18-6-4-3-5-7-18/h3-7,11,15,17,19H,8-10,12-14H2,1-2H3/t15-,17+,19-/m0/s1.
What are the key properties of (3R,4S,6R)-N,N-dimethyl-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-N,N-dimethyl-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 1.66, 6 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-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11941749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).