(2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one

C14H21N3O — CID 44593408

IUPAC(2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one
SMILESNCCCC[C@H](N)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C14H21N3O/c15-8-4-3-7-13(16)14(18)17-9-11-5-1-2-6-12(11)10-17/h1-2,5-6,13H,3-4,7-10,15-16H2/t13-/m0/s1
InChIKeyNRUIYKIBILMTRY-ZDUSSCGKSA-N
MW247.34 g/mol
LogP0.99
Rot. Bonds5

About (2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one

(2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one (PubChem CID 44593408) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one.

Molecular Properties

Compound Name(2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one
PubChem CID44593408
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one
SMILESNCCCC[C@H](N)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C14H21N3O/c15-8-4-3-7-13(16)14(18)17-9-11-5-1-2-6-12(11)10-17/h1-2,5-6,13H,3-4,7-10,15-16H2/t13-/m0/s1
InChIKeyNRUIYKIBILMTRY-ZDUSSCGKSA-N
XLogP0.99
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one?
The IUPAC name of (2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one (CID 44593408) is (2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one.
What is the SMILES notation for (2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one?
The canonical SMILES for (2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one is NCCCC[C@H](N)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one?
The InChIKey is NRUIYKIBILMTRY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3O/c15-8-4-3-7-13(16)14(18)17-9-11-5-1-2-6-12(11)10-17/h1-2,5-6,13H,3-4,7-10,15-16H2/t13-/m0/s1.
What are the key properties of (2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one?
(2S)-2,6-diamino-1-(1,3-dihydroisoindol-2-yl)hexan-1-one has a molecular weight of 247.34 g/mol, XLogP of 0.99, 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-(1,3-dihydroisoindol-2-yl)hexan-1-one is sourced from PubChem (CID 44593408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).