3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid

C28H25N5O5 — CID 15670896

IUPAC3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid
SMILESCN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1cccc2cccnc12)c1ccccc1
InChIInChI=1S/C28H25N5O5/c1-32(22-12-3-2-4-13-22)25(35)18-33(23-14-6-8-19-10-7-15-29-26(19)23)24(34)17-30-28(38)31-21-11-5-9-20(16-21)27(36)37/h2-16H,17-18H2,1H3,(H,36,37)(H2,30,31,38)
InChIKeyFIPRWUMCYBCIHT-UHFFFAOYSA-N
MW511.54 g/mol
LogP3.75
Rot. Bonds8

About 3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid

3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid (PubChem CID 15670896) has the molecular formula C28H25N5O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid
PubChem CID15670896
Molecular FormulaC28H25N5O5
Molecular Weight511.54 g/mol
Exact Mass511.19
IUPAC Name3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid
SMILESCN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1cccc2cccnc12)c1ccccc1
InChIInChI=1S/C28H25N5O5/c1-32(22-12-3-2-4-13-22)25(35)18-33(23-14-6-8-19-10-7-15-29-26(19)23)24(34)17-30-28(38)31-21-11-5-9-20(16-21)27(36)37/h2-16H,17-18H2,1H3,(H,36,37)(H2,30,31,38)
InChIKeyFIPRWUMCYBCIHT-UHFFFAOYSA-N
XLogP3.75
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 15670908
2,2,2-trifluoro-N-[2-(N-methylanilino)-2-oxoethyl]-N-quinolin-8-ylacetamide
CID 15670880
2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid
CID 139763574
ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate
CID 19002043
(E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid
CID 14997027
2-[[3-(1-methoxyethyl)phenyl]carbamoylamino]-N-[2-(N-methylanilino)-2-oxoethyl]-N-phenylacetamide
CID 14997008
2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70258887
2-[3-[[2-[2-[2-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256527
2-[(3-acetylphenyl)carbamoylamino]-N-quinolin-8-ylacetamide
CID 52842232
N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-[3-[2-oxo-2-(N,2,3-trimethylanilino)ethoxy]phenyl]acetamide
CID 10603935
N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-[3-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]acetamide
CID 10817669
tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate
CID 174377270

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid (CID 15670896) is 3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid is CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1cccc2cccnc12)c1ccccc1.
What is the InChIKey of 3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid?
The InChIKey is FIPRWUMCYBCIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5/c1-32(22-12-3-2-4-13-22)25(35)18-33(23-14-6-8-19-10-7-15-29-26(19)23)24(34)17-30-28(38)31-21-11-5-9-20(16-21)27(36)37/h2-16H,17-18H2,1H3,(H,36,37)(H2,30,31,38).
What are the key properties of 3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid?
3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid has a molecular weight of 511.54 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 15670896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).