4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one

C26H29NO2 — CID 159467160

IUPAC4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one
SMILESCC(CC(=O)C1CC1)Cc1ccc(C#Cc2ccc(OC3CCCC3)nc2)cc1
InChIInChI=1S/C26H29NO2/c1-19(17-25(28)23-13-14-23)16-21-9-6-20(7-10-21)8-11-22-12-15-26(27-18-22)29-24-4-2-3-5-24/h6-7,9-10,12,15,18-19,23-24H,2-5,13-14,16-17H2,1H3
InChIKeyLVIJNHCNDYJXQK-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.35
Rot. Bonds7

About 4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one

4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one (PubChem CID 159467160) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one.

Molecular Properties

Compound Name4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one
PubChem CID159467160
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one
SMILESCC(CC(=O)C1CC1)Cc1ccc(C#Cc2ccc(OC3CCCC3)nc2)cc1
InChIInChI=1S/C26H29NO2/c1-19(17-25(28)23-13-14-23)16-21-9-6-20(7-10-21)8-11-22-12-15-26(27-18-22)29-24-4-2-3-5-24/h6-7,9-10,12,15,18-19,23-24H,2-5,13-14,16-17H2,1H3
InChIKeyLVIJNHCNDYJXQK-UHFFFAOYSA-N
XLogP5.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one?
The IUPAC name of 4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one (CID 159467160) is 4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one.
What is the SMILES notation for 4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one?
The canonical SMILES for 4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one is CC(CC(=O)C1CC1)Cc1ccc(C#Cc2ccc(OC3CCCC3)nc2)cc1.
What is the InChIKey of 4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one?
The InChIKey is LVIJNHCNDYJXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2/c1-19(17-25(28)23-13-14-23)16-21-9-6-20(7-10-21)8-11-22-12-15-26(27-18-22)29-24-4-2-3-5-24/h6-7,9-10,12,15,18-19,23-24H,2-5,13-14,16-17H2,1H3.
What are the key properties of 4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one?
4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one has a molecular weight of 387.52 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one is sourced from PubChem (CID 159467160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).