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

C18H20N4O — CID 155536100

IUPACN-benzyl-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
SMILESO=C(NCc1ccccc1)c1cncc(N2CC3CC(C2)N3)c1
InChIInChI=1S/C18H20N4O/c23-18(20-8-13-4-2-1-3-5-13)14-6-17(10-19-9-14)22-11-15-7-16(12-22)21-15/h1-6,9-10,15-16,21H,7-8,11-12H2,(H,20,23)
InChIKeyQQNNXZCVTLITFZ-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.56
Rot. Bonds4

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

N-benzyl-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide (PubChem CID 155536100) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is N-benzyl-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
PubChem CID155536100
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC NameN-benzyl-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
SMILESO=C(NCc1ccccc1)c1cncc(N2CC3CC(C2)N3)c1
InChIInChI=1S/C18H20N4O/c23-18(20-8-13-4-2-1-3-5-13)14-6-17(10-19-9-14)22-11-15-7-16(12-22)21-15/h1-6,9-10,15-16,21H,7-8,11-12H2,(H,20,23)
InChIKeyQQNNXZCVTLITFZ-UHFFFAOYSA-N
XLogP1.56
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide?
The IUPAC name of N-benzyl-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide (CID 155536100) is N-benzyl-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-benzyl-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for N-benzyl-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide is O=C(NCc1ccccc1)c1cncc(N2CC3CC(C2)N3)c1.
What is the InChIKey of N-benzyl-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide?
The InChIKey is QQNNXZCVTLITFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c23-18(20-8-13-4-2-1-3-5-13)14-6-17(10-19-9-14)22-11-15-7-16(12-22)21-15/h1-6,9-10,15-16,21H,7-8,11-12H2,(H,20,23).
What are the key properties of N-benzyl-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide?
N-benzyl-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide has a molecular weight of 308.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 155536100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).