[3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate

C20H23N5O3 — CID 135076888

IUPAC[3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate
SMILESCC(C)CC(N=[N+]=[N-])C(OC(=O)c1ccccn1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H23N5O3/c1-14(2)12-17(24-25-21)18(28-20(27)16-10-6-7-11-22-16)19(26)23-13-15-8-4-3-5-9-15/h3-11,14,17-18H,12-13H2,1-2H3,(H,23,26)
InChIKeyADKBLYAJTDUEIW-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.65
Rot. Bonds9

About [3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate

[3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate (PubChem CID 135076888) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate
PubChem CID135076888
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate
SMILESCC(C)CC(N=[N+]=[N-])C(OC(=O)c1ccccn1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H23N5O3/c1-14(2)12-17(24-25-21)18(28-20(27)16-10-6-7-11-22-16)19(26)23-13-15-8-4-3-5-9-15/h3-11,14,17-18H,12-13H2,1-2H3,(H,23,26)
InChIKeyADKBLYAJTDUEIW-UHFFFAOYSA-N
XLogP3.65
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate?
The IUPAC name of [3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate (CID 135076888) is [3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate.
What is the SMILES notation for [3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate?
The canonical SMILES for [3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate is CC(C)CC(N=[N+]=[N-])C(OC(=O)c1ccccn1)C(=O)NCc1ccccc1.
What is the InChIKey of [3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate?
The InChIKey is ADKBLYAJTDUEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-14(2)12-17(24-25-21)18(28-20(27)16-10-6-7-11-22-16)19(26)23-13-15-8-4-3-5-9-15/h3-11,14,17-18H,12-13H2,1-2H3,(H,23,26).
What are the key properties of [3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate?
[3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-azido-1-(benzylamino)-5-methyl-1-oxohexan-2-yl] pyridine-2-carboxylate is sourced from PubChem (CID 135076888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).