4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid

C25H28N2O6 — CID 134181838

IUPAC4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CN(CCc1ccc(O)c2[nH]c(=O)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C25H28N2O6/c1-15-13-17(23(30)31)5-6-18(15)14-27(24(32)33-25(2,3)4)12-11-16-7-9-20(28)22-19(16)8-10-21(29)26-22/h5-10,13,28H,11-12,14H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyYRLZBUHJCHVFDK-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.22
Rot. Bonds6

About 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid

4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid (PubChem CID 134181838) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid
PubChem CID134181838
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CN(CCc1ccc(O)c2[nH]c(=O)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C25H28N2O6/c1-15-13-17(23(30)31)5-6-18(15)14-27(24(32)33-25(2,3)4)12-11-16-7-9-20(28)22-19(16)8-10-21(29)26-22/h5-10,13,28H,11-12,14H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyYRLZBUHJCHVFDK-UHFFFAOYSA-N
XLogP4.22
TPSA119.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid (CID 134181838) is 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1CN(CCc1ccc(O)c2[nH]c(=O)ccc12)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid?
The InChIKey is YRLZBUHJCHVFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-15-13-17(23(30)31)5-6-18(15)14-27(24(32)33-25(2,3)4)12-11-16-7-9-20(28)22-19(16)8-10-21(29)26-22/h5-10,13,28H,11-12,14H2,1-4H3,(H,26,29)(H,30,31).
What are the key properties of 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid?
4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid has a molecular weight of 452.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid is sourced from PubChem (CID 134181838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).