4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal

C17H21N3O3 — CID 87696645

IUPAC4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal
SMILESO=CCCC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C17H21N3O3/c21-11-3-6-16(22)19-9-7-14(8-10-19)20-12-13-4-1-2-5-15(13)18-17(20)23/h1-2,4-5,11,14H,3,6-10,12H2,(H,18,23)
InChIKeyWBUHWSJBNAWYNX-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.00
Rot. Bonds4

About 4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal

4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal (PubChem CID 87696645) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal.

Molecular Properties

Compound Name4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal
PubChem CID87696645
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal
SMILESO=CCCC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C17H21N3O3/c21-11-3-6-16(22)19-9-7-14(8-10-19)20-12-13-4-1-2-5-15(13)18-17(20)23/h1-2,4-5,11,14H,3,6-10,12H2,(H,18,23)
InChIKeyWBUHWSJBNAWYNX-UHFFFAOYSA-N
XLogP2.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 21109796
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 155234182
1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 21109795
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide
CID 71055661
ethane;3-(1-hydroxypiperidin-4-yl)-1,4-dihydroquinazolin-2-one
CID 145302295
N-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 71055645
2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 21102108
[2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 71055689
(E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione
CID 21109880
5-bromo-3-ethyl-1-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
CID 134261718
[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 71055677
3-(1-piperidin-4-ylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one
CID 18321434

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal?
The IUPAC name of 4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal (CID 87696645) is 4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal.
What is the SMILES notation for 4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal?
The canonical SMILES for 4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal is O=CCCC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of 4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal?
The InChIKey is WBUHWSJBNAWYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-11-3-6-16(22)19-9-7-14(8-10-19)20-12-13-4-1-2-5-15(13)18-17(20)23/h1-2,4-5,11,14H,3,6-10,12H2,(H,18,23).
What are the key properties of 4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal?
4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal has a molecular weight of 315.37 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal is sourced from PubChem (CID 87696645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).