6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid

C18H21N3O4 — CID 69258251

IUPAC6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCN(C)c1cc2[nH]cc(C(=O)O)c(=O)c2cc1CCCOCCC#N
InChIInChI=1S/C18H21N3O4/c1-21(2)16-10-15-13(17(22)14(11-20-15)18(23)24)9-12(16)5-3-7-25-8-4-6-19/h9-11H,3-5,7-8H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyDCZSVIWWGZYPKE-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.16
Rot. Bonds8

About 6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid

6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 69258251) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID69258251
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCN(C)c1cc2[nH]cc(C(=O)O)c(=O)c2cc1CCCOCCC#N
InChIInChI=1S/C18H21N3O4/c1-21(2)16-10-15-13(17(22)14(11-20-15)18(23)24)9-12(16)5-3-7-25-8-4-6-19/h9-11H,3-5,7-8H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyDCZSVIWWGZYPKE-UHFFFAOYSA-N
XLogP2.16
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.16
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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Related Compounds

6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 70495268
6-hexyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 118577946
7-iodo-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 22054488
7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid
CID 67028549
7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol
CID 142937709
2,2-difluoro-8-oxo-5H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 43532018
3-(3-cyanopropyl)-1H-indole-5-carboxylic acid
CID 71661534
7-(3-aminoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 169464463
6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 88690154
6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1H-quinoline-3-carboxylic acid
CID 118451648
7-(2-aminoacetyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 170860986
7-(1-chlorocyclopropyl)-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-1H-quinoline-3-carboxylic acid
CID 69350822

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid (CID 69258251) is 6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid is CN(C)c1cc2[nH]cc(C(=O)O)c(=O)c2cc1CCCOCCC#N.
What is the InChIKey of 6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is DCZSVIWWGZYPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-21(2)16-10-15-13(17(22)14(11-20-15)18(23)24)9-12(16)5-3-7-25-8-4-6-19/h9-11H,3-5,7-8H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid?
6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 69258251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).