4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde

C20H27N3O3 — CID 25295339

IUPAC4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde
SMILESO=CN1CCCN(C(=O)[C@H]2CCC(=O)N(CCc3ccccc3)C2)CC1
InChIInChI=1S/C20H27N3O3/c24-16-21-10-4-11-22(14-13-21)20(26)18-7-8-19(25)23(15-18)12-9-17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-15H2/t18-/m0/s1
InChIKeyHFRREVUQEQWFET-SFHVURJKSA-N
MW357.45 g/mol
LogP1.16
Rot. Bonds5

About 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde

4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde (PubChem CID 25295339) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde
PubChem CID25295339
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde
SMILESO=CN1CCCN(C(=O)[C@H]2CCC(=O)N(CCc3ccccc3)C2)CC1
InChIInChI=1S/C20H27N3O3/c24-16-21-10-4-11-22(14-13-21)20(26)18-7-8-19(25)23(15-18)12-9-17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-15H2/t18-/m0/s1
InChIKeyHFRREVUQEQWFET-SFHVURJKSA-N
XLogP1.16
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-(2-phenylethyl)-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]piperidin-2-one
CID 25295167
ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 42380861
(5S)-5-(4-acetylpiperazine-1-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
CID 26334745
(4R)-4-[4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 51565884
6-oxo-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 114333959
1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
CID 45250759
(4R)-4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 39911499
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 55918774
4-[(3S)-1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1-cyclohexylpiperazin-2-one
CID 42189233
4-[1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1-cyclohexylpiperazin-2-one
CID 45173232
1-[2-(3-fluorophenyl)ethyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)piperidin-2-one
CID 24790741
4-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 53181871

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde?
The IUPAC name of 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde (CID 25295339) is 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde.
What is the SMILES notation for 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde?
The canonical SMILES for 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde is O=CN1CCCN(C(=O)[C@H]2CCC(=O)N(CCc3ccccc3)C2)CC1.
What is the InChIKey of 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde?
The InChIKey is HFRREVUQEQWFET-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O3/c24-16-21-10-4-11-22(14-13-21)20(26)18-7-8-19(25)23(15-18)12-9-17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-15H2/t18-/m0/s1.
What are the key properties of 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde?
4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde has a molecular weight of 357.45 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde is sourced from PubChem (CID 25295339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).