N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide

C14H17Cl2N3O — CID 61041996

IUPACN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide
SMILESO=C(NC1CCN2CCCCC12)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C14H17Cl2N3O/c15-12-7-9(8-13(16)18-12)14(20)17-10-4-6-19-5-2-1-3-11(10)19/h7-8,10-11H,1-6H2,(H,17,20)
InChIKeyIWXXFBMEORXKBK-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.74
Rot. Bonds2

About N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide (PubChem CID 61041996) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide
PubChem CID61041996
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide
SMILESO=C(NC1CCN2CCCCC12)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C14H17Cl2N3O/c15-12-7-9(8-13(16)18-12)14(20)17-10-4-6-19-5-2-1-3-11(10)19/h7-8,10-11H,1-6H2,(H,17,20)
InChIKeyIWXXFBMEORXKBK-UHFFFAOYSA-N
XLogP2.74
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide?
The IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide (CID 61041996) is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide.
What is the SMILES notation for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide?
The canonical SMILES for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide is O=C(NC1CCN2CCCCC12)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide?
The InChIKey is IWXXFBMEORXKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c15-12-7-9(8-13(16)18-12)14(20)17-10-4-6-19-5-2-1-3-11(10)19/h7-8,10-11H,1-6H2,(H,17,20).
What are the key properties of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide?
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide has a molecular weight of 314.22 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide is sourced from PubChem (CID 61041996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).