3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate

C14H17NO4 — CID 116863021

IUPAC3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate
SMILESCN1C(=O)CCc2cc(C(=O)OCCCO)ccc21
InChIInChI=1S/C14H17NO4/c1-15-12-5-3-11(14(18)19-8-2-7-16)9-10(12)4-6-13(15)17/h3,5,9,16H,2,4,6-8H2,1H3
InChIKeyURBNTVFUZFHHDA-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.13
Rot. Bonds4

About 3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate

3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate (PubChem CID 116863021) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate.

Molecular Properties

Compound Name3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate
PubChem CID116863021
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate
SMILESCN1C(=O)CCc2cc(C(=O)OCCCO)ccc21
InChIInChI=1S/C14H17NO4/c1-15-12-5-3-11(14(18)19-8-2-7-16)9-10(12)4-6-13(15)17/h3,5,9,16H,2,4,6-8H2,1H3
InChIKeyURBNTVFUZFHHDA-UHFFFAOYSA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[1-(hydroxymethyl)cyclopropanecarbonyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 116921112
(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate
CID 154795149
3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione
CID 116822726
1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione
CID 82294637
6-(3-amino-2-hydroxypropanoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116826594
5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5-oxopentanoic acid
CID 63095218
1-methyl-6-prop-2-enoyl-3,4-dihydroquinolin-2-one
CID 82284659
1-methyl-6-(1-methylcyclopropanecarbonyl)-3,4-dihydroquinolin-2-one
CID 82293701
6-(4-aminopentanoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116916203
6-(4-bromobenzoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63096081
6-[4-hydroxy-1-(methylamino)butyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 116952952
1-methyl-6-(piperidine-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 52986183

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate?
The IUPAC name of 3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate (CID 116863021) is 3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate.
What is the SMILES notation for 3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate?
The canonical SMILES for 3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate is CN1C(=O)CCc2cc(C(=O)OCCCO)ccc21.
What is the InChIKey of 3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate?
The InChIKey is URBNTVFUZFHHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-15-12-5-3-11(14(18)19-8-2-7-16)9-10(12)4-6-13(15)17/h3,5,9,16H,2,4,6-8H2,1H3.
What are the key properties of 3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate?
3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate is sourced from PubChem (CID 116863021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).