2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid

C17H16N2O5 — CID 129352969

IUPAC2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1C(=O)O
InChIInChI=1S/C17H16N2O5/c1-9-12(17(22)23)6-10(24-9)8-18-16(21)13-7-15(20)19-14-5-3-2-4-11(13)14/h2-6,13H,7-8H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m1/s1
InChIKeyXUSCDALBSCECGA-CYBMUJFWSA-N
MW328.32 g/mol
LogP2.03
Rot. Bonds4

About 2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 129352969) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid
PubChem CID129352969
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1C(=O)O
InChIInChI=1S/C17H16N2O5/c1-9-12(17(22)23)6-10(24-9)8-18-16(21)13-7-15(20)19-14-5-3-2-4-11(13)14/h2-6,13H,7-8H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m1/s1
InChIKeyXUSCDALBSCECGA-CYBMUJFWSA-N
XLogP2.03
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid (CID 129352969) is 2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid is Cc1oc(CNC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is XUSCDALBSCECGA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-9-12(17(22)23)6-10(24-9)8-18-16(21)13-7-15(20)19-14-5-3-2-4-11(13)14/h2-6,13H,7-8H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m1/s1.
What are the key properties of 2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 328.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 129352969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).