methyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate

C16H16N2O6 — CID 16681258

IUPACmethyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate
SMILESCOC(=O)CCNC(=O)c1ccc2[nH]c(C(=O)OC)cc(=O)c2c1
InChIInChI=1S/C16H16N2O6/c1-23-14(20)5-6-17-15(21)9-3-4-11-10(7-9)13(19)8-12(18-11)16(22)24-2/h3-4,7-8H,5-6H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyXQKVTCSGNBMUJF-UHFFFAOYSA-N
MW332.31 g/mol
LogP0.61
Rot. Bonds5

About methyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate

methyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 16681258) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is methyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate
PubChem CID16681258
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Namemethyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate
SMILESCOC(=O)CCNC(=O)c1ccc2[nH]c(C(=O)OC)cc(=O)c2c1
InChIInChI=1S/C16H16N2O6/c1-23-14(20)5-6-17-15(21)9-3-4-11-10(7-9)13(19)8-12(18-11)16(22)24-2/h3-4,7-8H,5-6H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyXQKVTCSGNBMUJF-UHFFFAOYSA-N
XLogP0.61
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of methyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate (CID 16681258) is methyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for methyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate is COC(=O)CCNC(=O)c1ccc2[nH]c(C(=O)OC)cc(=O)c2c1.
What is the InChIKey of methyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is XQKVTCSGNBMUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-23-14(20)5-6-17-15(21)9-3-4-11-10(7-9)13(19)8-12(18-11)16(22)24-2/h3-4,7-8H,5-6H2,1-2H3,(H,17,21)(H,18,19).
What are the key properties of methyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate?
methyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 332.31 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 16681258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).