2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde

C17H19N3O3 — CID 6504175

IUPAC2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde
SMILESO=Cc1c(NCCCN2CCCC2=O)c2ccccc2[nH]c1=O
InChIInChI=1S/C17H19N3O3/c21-11-13-16(12-5-1-2-6-14(12)19-17(13)23)18-8-4-10-20-9-3-7-15(20)22/h1-2,5-6,11H,3-4,7-10H2,(H2,18,19,23)
InChIKeyKITXEEDPQOWKDR-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.76
Rot. Bonds6

About 2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde

2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde (PubChem CID 6504175) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde
PubChem CID6504175
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde
SMILESO=Cc1c(NCCCN2CCCC2=O)c2ccccc2[nH]c1=O
InChIInChI=1S/C17H19N3O3/c21-11-13-16(12-5-1-2-6-14(12)19-17(13)23)18-8-4-10-20-9-3-7-15(20)22/h1-2,5-6,11H,3-4,7-10H2,(H2,18,19,23)
InChIKeyKITXEEDPQOWKDR-UHFFFAOYSA-N
XLogP1.76
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde?
The IUPAC name of 2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde (CID 6504175) is 2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde.
What is the SMILES notation for 2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde?
The canonical SMILES for 2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde is O=Cc1c(NCCCN2CCCC2=O)c2ccccc2[nH]c1=O.
What is the InChIKey of 2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde?
The InChIKey is KITXEEDPQOWKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-11-13-16(12-5-1-2-6-14(12)19-17(13)23)18-8-4-10-20-9-3-7-15(20)22/h1-2,5-6,11H,3-4,7-10H2,(H2,18,19,23).
What are the key properties of 2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde?
2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde has a molecular weight of 313.36 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinoline-3-carbaldehyde is sourced from PubChem (CID 6504175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).