4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal

C22H25N3O2 — CID 91392096

IUPAC4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal
SMILESO=CCCC(c1ncco1)C1CCN(Cc2cnc3ccccc3c2)CC1
InChIInChI=1S/C22H25N3O2/c26-12-3-5-20(22-23-9-13-27-22)18-7-10-25(11-8-18)16-17-14-19-4-1-2-6-21(19)24-15-17/h1-2,4,6,9,12-15,18,20H,3,5,7-8,10-11,16H2
InChIKeyJETPNRMXXMUGDL-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.20
Rot. Bonds7

About 4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal

4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal (PubChem CID 91392096) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal.

Molecular Properties

Compound Name4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal
PubChem CID91392096
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal
SMILESO=CCCC(c1ncco1)C1CCN(Cc2cnc3ccccc3c2)CC1
InChIInChI=1S/C22H25N3O2/c26-12-3-5-20(22-23-9-13-27-22)18-7-10-25(11-8-18)16-17-14-19-4-1-2-6-21(19)24-15-17/h1-2,4,6,9,12-15,18,20H,3,5,7-8,10-11,16H2
InChIKeyJETPNRMXXMUGDL-UHFFFAOYSA-N
XLogP4.20
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal?
The IUPAC name of 4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal (CID 91392096) is 4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal.
What is the SMILES notation for 4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal?
The canonical SMILES for 4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal is O=CCCC(c1ncco1)C1CCN(Cc2cnc3ccccc3c2)CC1.
What is the InChIKey of 4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal?
The InChIKey is JETPNRMXXMUGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c26-12-3-5-20(22-23-9-13-27-22)18-7-10-25(11-8-18)16-17-14-19-4-1-2-6-21(19)24-15-17/h1-2,4,6,9,12-15,18,20H,3,5,7-8,10-11,16H2.
What are the key properties of 4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal?
4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal has a molecular weight of 363.46 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-oxazol-2-yl)-4-[1-(quinolin-3-ylmethyl)piperidin-4-yl]butanal is sourced from PubChem (CID 91392096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).