3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one

C22H26N4O3 — CID 118251424

IUPAC3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESO=C(/C=C/CC1CCOCC1)N1CC(Nc2cc(-c3ccncc3)c[nH]c2=O)C1
InChIInChI=1S/C22H26N4O3/c27-21(3-1-2-16-6-10-29-11-7-16)26-14-19(15-26)25-20-12-18(13-24-22(20)28)17-4-8-23-9-5-17/h1,3-5,8-9,12-13,16,19,25H,2,6-7,10-11,14-15H2,(H,24,28)/b3-1+
InChIKeyKDCLDDTZHUXCNX-HNQUOIGGSA-N
MW394.48 g/mol
LogP2.43
Rot. Bonds6

About 3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one

3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one (PubChem CID 118251424) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
PubChem CID118251424
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESO=C(/C=C/CC1CCOCC1)N1CC(Nc2cc(-c3ccncc3)c[nH]c2=O)C1
InChIInChI=1S/C22H26N4O3/c27-21(3-1-2-16-6-10-29-11-7-16)26-14-19(15-26)25-20-12-18(13-24-22(20)28)17-4-8-23-9-5-17/h1,3-5,8-9,12-13,16,19,25H,2,6-7,10-11,14-15H2,(H,24,28)/b3-1+
InChIKeyKDCLDDTZHUXCNX-HNQUOIGGSA-N
XLogP2.43
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one (CID 118251424) is 3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one is O=C(/C=C/CC1CCOCC1)N1CC(Nc2cc(-c3ccncc3)c[nH]c2=O)C1.
What is the InChIKey of 3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The InChIKey is KDCLDDTZHUXCNX-HNQUOIGGSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-21(3-1-2-16-6-10-29-11-7-16)26-14-19(15-26)25-20-12-18(13-24-22(20)28)17-4-8-23-9-5-17/h1,3-5,8-9,12-13,16,19,25H,2,6-7,10-11,14-15H2,(H,24,28)/b3-1+.
What are the key properties of 3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one has a molecular weight of 394.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 118251424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).