(2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one

C11H21N3O — CID 10398241

IUPAC(2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
SMILESNCCCC[C@H](N)C(=O)N1CC=CCC1
InChIInChI=1S/C11H21N3O/c12-7-3-2-6-10(13)11(15)14-8-4-1-5-9-14/h1,4,10H,2-3,5-9,12-13H2/t10-/m0/s1
InChIKeyPRNZLJDYWPQSQN-JTQLQIEISA-N
MW211.31 g/mol
LogP0.23
Rot. Bonds5

About (2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one

(2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one (PubChem CID 10398241) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one.

Molecular Properties

Compound Name(2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
PubChem CID10398241
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name(2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
SMILESNCCCC[C@H](N)C(=O)N1CC=CCC1
InChIInChI=1S/C11H21N3O/c12-7-3-2-6-10(13)11(15)14-8-4-1-5-9-14/h1,4,10H,2-3,5-9,12-13H2/t10-/m0/s1
InChIKeyPRNZLJDYWPQSQN-JTQLQIEISA-N
XLogP0.23
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one?
The IUPAC name of (2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one (CID 10398241) is (2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one.
What is the SMILES notation for (2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one?
The canonical SMILES for (2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one is NCCCC[C@H](N)C(=O)N1CC=CCC1.
What is the InChIKey of (2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one?
The InChIKey is PRNZLJDYWPQSQN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21N3O/c12-7-3-2-6-10(13)11(15)14-8-4-1-5-9-14/h1,4,10H,2-3,5-9,12-13H2/t10-/m0/s1.
What are the key properties of (2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one?
(2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one has a molecular weight of 211.31 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one is sourced from PubChem (CID 10398241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).