[(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate

C26H36N2O5 — CID 131635624

IUPAC[(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](COCc1cccc(-c2ccccn2)n1)OC(=O)CCCCC
InChIInChI=1S/C26H36N2O5/c1-3-5-7-15-25(29)32-20-22(33-26(30)16-8-6-4-2)19-31-18-21-12-11-14-24(28-21)23-13-9-10-17-27-23/h9-14,17,22H,3-8,15-16,18-20H2,1-2H3/t22-/m0/s1
InChIKeyOAOPMLDIZGVNKR-QFIPXVFZSA-N
MW456.58 g/mol
LogP5.28
Rot. Bonds16

About [(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate

[(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate (PubChem CID 131635624) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate.

Molecular Properties

Compound Name[(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate
PubChem CID131635624
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name[(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](COCc1cccc(-c2ccccn2)n1)OC(=O)CCCCC
InChIInChI=1S/C26H36N2O5/c1-3-5-7-15-25(29)32-20-22(33-26(30)16-8-6-4-2)19-31-18-21-12-11-14-24(28-21)23-13-9-10-17-27-23/h9-14,17,22H,3-8,15-16,18-20H2,1-2H3/t22-/m0/s1
InChIKeyOAOPMLDIZGVNKR-QFIPXVFZSA-N
XLogP5.28
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate?
The IUPAC name of [(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate (CID 131635624) is [(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate.
What is the SMILES notation for [(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate?
The canonical SMILES for [(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate is CCCCCC(=O)OC[C@H](COCc1cccc(-c2ccccn2)n1)OC(=O)CCCCC.
What is the InChIKey of [(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate?
The InChIKey is OAOPMLDIZGVNKR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-3-5-7-15-25(29)32-20-22(33-26(30)16-8-6-4-2)19-31-18-21-12-11-14-24(28-21)23-13-9-10-17-27-23/h9-14,17,22H,3-8,15-16,18-20H2,1-2H3/t22-/m0/s1.
What are the key properties of [(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate?
[(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate has a molecular weight of 456.58 g/mol, XLogP of 5.28, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate is sourced from PubChem (CID 131635624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).