3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal

C21H29N5O3 — CID 171799872

IUPAC3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal
SMILESO=CCCC1CCN(Cc2ccc(N3CC(N4CCC(=O)NC4=O)C3)nc2)CC1
InChIInChI=1S/C21H29N5O3/c27-11-1-2-16-5-8-24(9-6-16)13-17-3-4-19(22-12-17)25-14-18(15-25)26-10-7-20(28)23-21(26)29/h3-4,11-12,16,18H,1-2,5-10,13-15H2,(H,23,28,29)
InChIKeyYFPITQKFFNIIRS-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.40
Rot. Bonds7

About 3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal

3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal (PubChem CID 171799872) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal.

Molecular Properties

Compound Name3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal
PubChem CID171799872
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal
SMILESO=CCCC1CCN(Cc2ccc(N3CC(N4CCC(=O)NC4=O)C3)nc2)CC1
InChIInChI=1S/C21H29N5O3/c27-11-1-2-16-5-8-24(9-6-16)13-17-3-4-19(22-12-17)25-14-18(15-25)26-10-7-20(28)23-21(26)29/h3-4,11-12,16,18H,1-2,5-10,13-15H2,(H,23,28,29)
InChIKeyYFPITQKFFNIIRS-UHFFFAOYSA-N
XLogP1.40
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(5-propan-2-yl-2-pyridinyl)azetidin-3-yl]-1,3-diazinane-2,4-dione
CID 171799931
3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 168882371
3-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112962
7-[5-[(cyclopropylamino)methyl]-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 80637251
1-[5-[4-(2,2-dimethylpropyl)piperidin-1-yl]-2-pyridinyl]-1,3-diazinane-2,4-dione
CID 178116740
1-[5-[4-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]-1,3-diazinane-2,4-dione
CID 178116601
3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138574827
5-[(4-propylpiperidin-1-yl)methyl]pyridin-2-amine
CID 62206657
1-ethyl-4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]piperazine
CID 155403164
2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde
CID 166947635
5-[[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-ylpyridine
CID 75496992
6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde
CID 82863867

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal?
The IUPAC name of 3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal (CID 171799872) is 3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal.
What is the SMILES notation for 3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal?
The canonical SMILES for 3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal is O=CCCC1CCN(Cc2ccc(N3CC(N4CCC(=O)NC4=O)C3)nc2)CC1.
What is the InChIKey of 3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal?
The InChIKey is YFPITQKFFNIIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c27-11-1-2-16-5-8-24(9-6-16)13-17-3-4-19(22-12-17)25-14-18(15-25)26-10-7-20(28)23-21(26)29/h3-4,11-12,16,18H,1-2,5-10,13-15H2,(H,23,28,29).
What are the key properties of 3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal?
3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal has a molecular weight of 399.50 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]propanal is sourced from PubChem (CID 171799872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).