N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide

C18H21N5O3 — CID 121178356

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C18H21N5O3/c24-18(19-10-12-1-4-16-17(7-12)26-11-25-16)22-13-2-3-14(22)9-15(8-13)23-20-5-6-21-23/h1,4-7,13-15H,2-3,8-11H2,(H,19,24)
InChIKeyWLQLABHIMOGTKL-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.08
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 121178356) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID121178356
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C18H21N5O3/c24-18(19-10-12-1-4-16-17(7-12)26-11-25-16)22-13-2-3-14(22)9-15(8-13)23-20-5-6-21-23/h1,4-7,13-15H,2-3,8-11H2,(H,19,24)
InChIKeyWLQLABHIMOGTKL-UHFFFAOYSA-N
XLogP2.08
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165135
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea
CID 126851744
N-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51083402
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
(1R,2S,3R,4S)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11879256
(1R,2R,3S,4R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720814
N-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84529504
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide
CID 122160901
N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide
CID 110691382
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 108998669
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 121178356) is N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide is O=C(NCc1ccc2c(c1)OCO2)N1C2CCC1CC(n1nccn1)C2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is WLQLABHIMOGTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c24-18(19-10-12-1-4-16-17(7-12)26-11-25-16)22-13-2-3-14(22)9-15(8-13)23-20-5-6-21-23/h1,4-7,13-15H,2-3,8-11H2,(H,19,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 121178356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).