N-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide

C15H27N3O2 — CID 71990678

IUPACN-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)N1CCCC2CCCC21
InChIInChI=1S/C15H27N3O2/c1-11(2)14(19)16-8-9-17-15(20)18-10-4-6-12-5-3-7-13(12)18/h11-13H,3-10H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyKBJXDSKBQGURAL-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.73
Rot. Bonds4

About N-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide

N-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide (PubChem CID 71990678) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is N-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
PubChem CID71990678
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC NameN-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)N1CCCC2CCCC21
InChIInChI=1S/C15H27N3O2/c1-11(2)14(19)16-8-9-17-15(20)18-10-4-6-12-5-3-7-13(12)18/h11-13H,3-10H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyKBJXDSKBQGURAL-UHFFFAOYSA-N
XLogP1.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The IUPAC name of N-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide (CID 71990678) is N-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide.
What is the SMILES notation for N-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The canonical SMILES for N-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide is CC(C)C(=O)NCCNC(=O)N1CCCC2CCCC21.
What is the InChIKey of N-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The InChIKey is KBJXDSKBQGURAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-11(2)14(19)16-8-9-17-15(20)18-10-4-6-12-5-3-7-13(12)18/h11-13H,3-10H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of N-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
N-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide has a molecular weight of 281.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropanoylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide is sourced from PubChem (CID 71990678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).