3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

C19H25N5O2 — CID 139383609

IUPAC3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(Cc1cn[nH]n1)C2
InChIInChI=1S/C19H25N5O2/c1-26-19(14-5-2-4-13(8-14)18(20)25)15-6-3-7-16(19)11-24(10-15)12-17-9-21-23-22-17/h2,4-5,8-9,15-16H,3,6-7,10-12H2,1H3,(H2,20,25)(H,21,22,23)
InChIKeyZEPHPRRPZKEJHC-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.68
Rot. Bonds5

About 3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (PubChem CID 139383609) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.

Molecular Properties

Compound Name3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
PubChem CID139383609
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(Cc1cn[nH]n1)C2
InChIInChI=1S/C19H25N5O2/c1-26-19(14-5-2-4-13(8-14)18(20)25)15-6-3-7-16(19)11-24(10-15)12-17-9-21-23-22-17/h2,4-5,8-9,15-16H,3,6-7,10-12H2,1H3,(H2,20,25)(H,21,22,23)
InChIKeyZEPHPRRPZKEJHC-UHFFFAOYSA-N
XLogP1.68
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The IUPAC name of 3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (CID 139383609) is 3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.
What is the SMILES notation for 3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The canonical SMILES for 3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is COC1(c2cccc(C(N)=O)c2)C2CCCC1CN(Cc1cn[nH]n1)C2.
What is the InChIKey of 3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The InChIKey is ZEPHPRRPZKEJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-26-19(14-5-2-4-13(8-14)18(20)25)15-6-3-7-16(19)11-24(10-15)12-17-9-21-23-22-17/h2,4-5,8-9,15-16H,3,6-7,10-12H2,1H3,(H2,20,25)(H,21,22,23).
What are the key properties of 3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide has a molecular weight of 355.44 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is sourced from PubChem (CID 139383609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).