1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid

C19H24N2O4 — CID 68996801

IUPAC1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(CCCO[C@@H]3CCNC3)ccc21
InChIInChI=1S/C19H24N2O4/c1-2-21-12-16(19(23)24)18(22)15-10-13(5-6-17(15)21)4-3-9-25-14-7-8-20-11-14/h5-6,10,12,14,20H,2-4,7-9,11H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyNUYGVSMFKGYERX-CQSZACIVSA-N
MW344.41 g/mol
LogP2.03
Rot. Bonds7

About 1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid

1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid (PubChem CID 68996801) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid
PubChem CID68996801
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(CCCO[C@@H]3CCNC3)ccc21
InChIInChI=1S/C19H24N2O4/c1-2-21-12-16(19(23)24)18(22)15-10-13(5-6-17(15)21)4-3-9-25-14-7-8-20-11-14/h5-6,10,12,14,20H,2-4,7-9,11H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyNUYGVSMFKGYERX-CQSZACIVSA-N
XLogP2.03
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid (CID 68996801) is 1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(CCCO[C@@H]3CCNC3)ccc21.
What is the InChIKey of 1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid?
The InChIKey is NUYGVSMFKGYERX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-2-21-12-16(19(23)24)18(22)15-10-13(5-6-17(15)21)4-3-9-25-14-7-8-20-11-14/h5-6,10,12,14,20H,2-4,7-9,11H2,1H3,(H,23,24)/t14-/m1/s1.
What are the key properties of 1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid?
1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-oxo-6-[3-[(3R)-pyrrolidin-3-yl]oxypropyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 68996801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).