2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid

C22H18N2O6 — CID 95059054

IUPAC2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)c2cc3c([nH]c2=O)C[C@H](c2ccco2)CC3=O)cc1
InChIInChI=1S/C22H18N2O6/c25-18-10-13(19-2-1-7-30-19)9-17-15(18)11-16(22(29)24-17)21(28)23-14-5-3-12(4-6-14)8-20(26)27/h1-7,11,13H,8-10H2,(H,23,28)(H,24,29)(H,26,27)/t13-/m0/s1
InChIKeyFVABGAHXOAFKLB-ZDUSSCGKSA-N
MW406.39 g/mol
LogP2.76
Rot. Bonds5

About 2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid

2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid (PubChem CID 95059054) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid
PubChem CID95059054
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)c2cc3c([nH]c2=O)C[C@H](c2ccco2)CC3=O)cc1
InChIInChI=1S/C22H18N2O6/c25-18-10-13(19-2-1-7-30-19)9-17-15(18)11-16(22(29)24-17)21(28)23-14-5-3-12(4-6-14)8-20(26)27/h1-7,11,13H,8-10H2,(H,23,28)(H,24,29)(H,26,27)/t13-/m0/s1
InChIKeyFVABGAHXOAFKLB-ZDUSSCGKSA-N
XLogP2.76
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

N-(4-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 53086134
(7R)-7-(furan-2-yl)-N-(4-methylphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 29159336
(7S)-N-(3-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95073923
(7R)-N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95059052
N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 53043652
(7S)-7-(furan-2-yl)-2,5-dioxo-N-propan-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95396798
N-(2,4-dimethylphenyl)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 53086153
(7S)-N-(2,5-dimethylphenyl)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95073950
(7S)-N-[(4-chlorophenyl)methyl]-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 93069126
7-(4-methoxyphenyl)-N-(4-methylphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 53043613
(7R)-7-methyl-2,5-dioxo-N-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95554626
N-(2-methylphenyl)-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 53086082

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid (CID 95059054) is 2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)c2cc3c([nH]c2=O)C[C@H](c2ccco2)CC3=O)cc1.
What is the InChIKey of 2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid?
The InChIKey is FVABGAHXOAFKLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-18-10-13(19-2-1-7-30-19)9-17-15(18)11-16(22(29)24-17)21(28)23-14-5-3-12(4-6-14)8-20(26)27/h1-7,11,13H,8-10H2,(H,23,28)(H,24,29)(H,26,27)/t13-/m0/s1.
What are the key properties of 2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid?
2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid has a molecular weight of 406.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(7S)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 95059054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).