3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one

C18H21N3O2 — CID 70543541

IUPAC3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one
SMILESCCCc1[nH]c(=O)c(NC(C)=CC(C)=O)cc1-c1ccncc1
InChIInChI=1S/C18H21N3O2/c1-4-5-16-15(14-6-8-19-9-7-14)11-17(18(23)21-16)20-12(2)10-13(3)22/h6-11,20H,4-5H2,1-3H3,(H,21,23)
InChIKeyMPQUOCJZDCZHFA-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.29
Rot. Bonds6

About 3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one

3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one (PubChem CID 70543541) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one
PubChem CID70543541
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one
SMILESCCCc1[nH]c(=O)c(NC(C)=CC(C)=O)cc1-c1ccncc1
InChIInChI=1S/C18H21N3O2/c1-4-5-16-15(14-6-8-19-9-7-14)11-17(18(23)21-16)20-12(2)10-13(3)22/h6-11,20H,4-5H2,1-3H3,(H,21,23)
InChIKeyMPQUOCJZDCZHFA-UHFFFAOYSA-N
XLogP3.29
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one?
The IUPAC name of 3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one (CID 70543541) is 3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one is CCCc1[nH]c(=O)c(NC(C)=CC(C)=O)cc1-c1ccncc1.
What is the InChIKey of 3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one?
The InChIKey is MPQUOCJZDCZHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-4-5-16-15(14-6-8-19-9-7-14)11-17(18(23)21-16)20-12(2)10-13(3)22/h6-11,20H,4-5H2,1-3H3,(H,21,23).
What are the key properties of 3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one?
3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one has a molecular weight of 311.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxopent-2-en-2-ylamino)-6-propyl-5-pyridin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 70543541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).