5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide

C19H22N4O3 — CID 155529322

IUPAC5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)cc1OC
InChIInChI=1S/C19H22N4O3/c1-25-17-4-3-13(7-18(17)26-2)22-19(24)12-5-16(9-20-8-12)23-10-14-6-15(11-23)21-14/h3-5,7-9,14-15,21H,6,10-11H2,1-2H3,(H,22,24)
InChIKeyBTSIFNFWMWSERJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.90
Rot. Bonds5

About 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide

5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide (PubChem CID 155529322) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide
PubChem CID155529322
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)cc1OC
InChIInChI=1S/C19H22N4O3/c1-25-17-4-3-13(7-18(17)26-2)22-19(24)12-5-16(9-20-8-12)23-10-14-6-15(11-23)21-14/h3-5,7-9,14-15,21H,6,10-11H2,1-2H3,(H,22,24)
InChIKeyBTSIFNFWMWSERJ-UHFFFAOYSA-N
XLogP1.90
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide (CID 155529322) is 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide is COc1ccc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)cc1OC.
What is the InChIKey of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide?
The InChIKey is BTSIFNFWMWSERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-25-17-4-3-13(7-18(17)26-2)22-19(24)12-5-16(9-20-8-12)23-10-14-6-15(11-23)21-14/h3-5,7-9,14-15,21H,6,10-11H2,1-2H3,(H,22,24).
What are the key properties of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide?
5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 155529322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).