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

C18H20N4O2 — CID 155547147

IUPAC5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
SMILESCOc1cccc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)c1
InChIInChI=1S/C18H20N4O2/c1-24-17-4-2-3-13(7-17)21-18(23)12-5-16(9-19-8-12)22-10-14-6-15(11-22)20-14/h2-5,7-9,14-15,20H,6,10-11H2,1H3,(H,21,23)
InChIKeyZLVRFKCBPDMHFZ-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.89
Rot. Bonds4

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

5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide (PubChem CID 155547147) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
PubChem CID155547147
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
SMILESCOc1cccc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)c1
InChIInChI=1S/C18H20N4O2/c1-24-17-4-2-3-13(7-17)21-18(23)12-5-16(9-19-8-12)22-10-14-6-15(11-22)20-14/h2-5,7-9,14-15,20H,6,10-11H2,1H3,(H,21,23)
InChIKeyZLVRFKCBPDMHFZ-UHFFFAOYSA-N
XLogP1.89
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide (CID 155547147) is 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide is COc1cccc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)c1.
What is the InChIKey of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide?
The InChIKey is ZLVRFKCBPDMHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-24-17-4-2-3-13(7-17)21-18(23)12-5-16(9-19-8-12)22-10-14-6-15(11-22)20-14/h2-5,7-9,14-15,20H,6,10-11H2,1H3,(H,21,23).
What are the key properties of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide?
5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 155547147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).