[(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate

C22H25N3O3 — CID 91113157

IUPAC[(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCc2cc(OCCCNc3ccc(C#N)cn3)ccc21
InChIInChI=1S/C22H25N3O3/c1-2-4-22(26)28-20-9-6-17-13-18(7-8-19(17)20)27-12-3-11-24-21-10-5-16(14-23)15-25-21/h5,7-8,10,13,15,20H,2-4,6,9,11-12H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyJBVXJJVDLAMDFP-FQEVSTJZSA-N
MW379.46 g/mol
LogP4.16
Rot. Bonds9

About [(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate

[(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate (PubChem CID 91113157) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is [(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate.

Molecular Properties

Compound Name[(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
PubChem CID91113157
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name[(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCc2cc(OCCCNc3ccc(C#N)cn3)ccc21
InChIInChI=1S/C22H25N3O3/c1-2-4-22(26)28-20-9-6-17-13-18(7-8-19(17)20)27-12-3-11-24-21-10-5-16(14-23)15-25-21/h5,7-8,10,13,15,20H,2-4,6,9,11-12H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyJBVXJJVDLAMDFP-FQEVSTJZSA-N
XLogP4.16
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?
The IUPAC name of [(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate (CID 91113157) is [(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate.
What is the SMILES notation for [(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?
The canonical SMILES for [(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate is CCCC(=O)O[C@H]1CCc2cc(OCCCNc3ccc(C#N)cn3)ccc21.
What is the InChIKey of [(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?
The InChIKey is JBVXJJVDLAMDFP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-4-22(26)28-20-9-6-17-13-18(7-8-19(17)20)27-12-3-11-24-21-10-5-16(14-23)15-25-21/h5,7-8,10,13,15,20H,2-4,6,9,11-12H2,1H3,(H,24,25)/t20-/m0/s1.
What are the key properties of [(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?
[(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate has a molecular weight of 379.46 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate is sourced from PubChem (CID 91113157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).