3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

C32H30N2O5 — CID 135125009

IUPAC3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3-c2ccc(OC3CCOCC3)nc2)cc1
InChIInChI=1S/C32H30N2O5/c1-2-3-22(18-31(35)36)21-4-8-25(9-5-21)38-29-12-11-28-27(29)10-6-23(19-33)32(28)24-7-13-30(34-20-24)39-26-14-16-37-17-15-26/h4-10,13,20,22,26,29H,11-12,14-18H2,1H3,(H,35,36)/t22?,29-/m1/s1
InChIKeyDTRZLYJQIUJPQA-OLVCOQPYSA-N
MW522.60 g/mol
LogP5.83
Rot. Bonds8

About 3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (PubChem CID 135125009) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is 3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
PubChem CID135125009
Molecular FormulaC32H30N2O5
Molecular Weight522.60 g/mol
Exact Mass522.22
IUPAC Name3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3-c2ccc(OC3CCOCC3)nc2)cc1
InChIInChI=1S/C32H30N2O5/c1-2-3-22(18-31(35)36)21-4-8-25(9-5-21)38-29-12-11-28-27(29)10-6-23(19-33)32(28)24-7-13-30(34-20-24)39-26-14-16-37-17-15-26/h4-10,13,20,22,26,29H,11-12,14-18H2,1H3,(H,35,36)/t22?,29-/m1/s1
InChIKeyDTRZLYJQIUJPQA-OLVCOQPYSA-N
XLogP5.83
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (CID 135125009) is 3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3-c2ccc(OC3CCOCC3)nc2)cc1.
What is the InChIKey of 3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The InChIKey is DTRZLYJQIUJPQA-OLVCOQPYSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-2-3-22(18-31(35)36)21-4-8-25(9-5-21)38-29-12-11-28-27(29)10-6-23(19-33)32(28)24-7-13-30(34-20-24)39-26-14-16-37-17-15-26/h4-10,13,20,22,26,29H,11-12,14-18H2,1H3,(H,35,36)/t22?,29-/m1/s1.
What are the key properties of 3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid has a molecular weight of 522.60 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 135125009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).