methyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate

C16H19ClN2O3 — CID 53063017

IUPACmethyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O
InChIInChI=1S/C16H19ClN2O3/c1-9(2)7-8-18-14-10-5-4-6-11(17)13(10)19-15(20)12(14)16(21)22-3/h4-6,9H,7-8H2,1-3H3,(H2,18,19,20)
InChIKeyUNPQFKQHYDBZNX-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.43
Rot. Bonds5

About methyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate

methyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 53063017) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is methyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate
PubChem CID53063017
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Namemethyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O
InChIInChI=1S/C16H19ClN2O3/c1-9(2)7-8-18-14-10-5-4-6-11(17)13(10)19-15(20)12(14)16(21)22-3/h4-6,9H,7-8H2,1-3H3,(H2,18,19,20)
InChIKeyUNPQFKQHYDBZNX-UHFFFAOYSA-N
XLogP3.43
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate
CID 91901357
methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate
CID 53063022
3-chloro-2-(3-methylbutylamino)benzoic acid
CID 18803655
methyl 7-chloro-2-(trifluoromethyl)-1H-indole-3-carboxylate
CID 141445406
methyl 6-fluoro-2-oxo-4-(propylamino)-1H-quinoline-3-carboxylate
CID 53063032
3-(3-methylbutylamino)-2H-isoquinolin-1-one
CID 54939442
7-chloro-N-(3-methylbutyl)-1H-indole-2-carboxamide
CID 108804029
methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate
CID 138958458
methyl 7-chloro-3-phenyl-1H-indole-2-carboxylate
CID 166475893
methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
CID 103382480
N-(2,6-dichlorophenyl)-5-(3-methylbutylamino)pyridine-2-carboxamide
CID 109195704
ethyl 4-[2-(dimethylamino)ethylamino]-2-oxo-1H-quinoline-3-carboxylate
CID 913126

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate (CID 53063017) is methyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O.
What is the InChIKey of methyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is UNPQFKQHYDBZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-9(2)7-8-18-14-10-5-4-6-11(17)13(10)19-15(20)12(14)16(21)22-3/h4-6,9H,7-8H2,1-3H3,(H2,18,19,20).
What are the key properties of methyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate?
methyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 322.79 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 53063017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).