N-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide

C18H18N4O3 — CID 155517726

IUPACN-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cncc(N2CC3CC(C2)N3)c1
InChIInChI=1S/C18H18N4O3/c23-18(21-12-1-2-16-17(5-12)25-10-24-16)11-3-15(7-19-6-11)22-8-13-4-14(9-22)20-13/h1-3,5-7,13-14,20H,4,8-10H2,(H,21,23)
InChIKeyJZJRDFFBFLJGOB-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.61
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide

N-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide (PubChem CID 155517726) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
PubChem CID155517726
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cncc(N2CC3CC(C2)N3)c1
InChIInChI=1S/C18H18N4O3/c23-18(21-12-1-2-16-17(5-12)25-10-24-16)11-3-15(7-19-6-11)22-8-13-4-14(9-22)20-13/h1-3,5-7,13-14,20H,4,8-10H2,(H,21,23)
InChIKeyJZJRDFFBFLJGOB-UHFFFAOYSA-N
XLogP1.61
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide (CID 155517726) is N-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cncc(N2CC3CC(C2)N3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide?
The InChIKey is JZJRDFFBFLJGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-18(21-12-1-2-16-17(5-12)25-10-24-16)11-3-15(7-19-6-11)22-8-13-4-14(9-22)20-13/h1-3,5-7,13-14,20H,4,8-10H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 155517726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).