4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde

C15H23N3O4 — CID 90567956

IUPAC4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C2CC(=O)N(C3CCOCC3)C2)CC1
InChIInChI=1S/C15H23N3O4/c19-11-16-3-5-17(6-4-16)15(21)12-9-14(20)18(10-12)13-1-7-22-8-2-13/h11-13H,1-10H2
InChIKeySWLNHJPPNMDMFR-UHFFFAOYSA-N
MW309.37 g/mol
LogP-0.69
Rot. Bonds3

About 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde

4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 90567956) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID90567956
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C2CC(=O)N(C3CCOCC3)C2)CC1
InChIInChI=1S/C15H23N3O4/c19-11-16-3-5-17(6-4-16)15(21)12-9-14(20)18(10-12)13-1-7-22-8-2-13/h11-13H,1-10H2
InChIKeySWLNHJPPNMDMFR-UHFFFAOYSA-N
XLogP-0.69
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 60656167
ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 90567791
(4S)-1-cyclopentyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9363484
(4S)-1-cyclopentyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9364634
(4R)-1-cyclopentyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9364632
1-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 4251317
1-cyclohexyl-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 2986614
(4S)-4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1-(oxan-4-yl)pyrrolidin-2-one
CID 97040954
4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one
CID 90632371
(4S)-4-(azocane-1-carbonyl)-1-(4-methylcyclohexyl)pyrrolidin-2-one
CID 99805761
(4S)-4-(4-benzoylpiperazine-1-carbonyl)-1-cyclopentylpyrrolidin-2-one
CID 51565669
4-[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidine-1-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one
CID 126890430

Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde (CID 90567956) is 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)C2CC(=O)N(C3CCOCC3)C2)CC1.
What is the InChIKey of 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is SWLNHJPPNMDMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c19-11-16-3-5-17(6-4-16)15(21)12-9-14(20)18(10-12)13-1-7-22-8-2-13/h11-13H,1-10H2.
What are the key properties of 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 309.37 g/mol, XLogP of -0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 90567956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).