(2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate

C27H27N3O8 — CID 91288023

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate
SMILESCOc1ccc(-c2cc(C(=O)NCCOCCC(=O)On3c(O)ccc3O)c3ccccc3n2)cc1OC
InChIInChI=1S/C27H27N3O8/c1-35-22-8-7-17(15-23(22)36-2)21-16-19(18-5-3-4-6-20(18)29-21)27(34)28-12-14-37-13-11-26(33)38-30-24(31)9-10-25(30)32/h3-10,15-16,31-32H,11-14H2,1-2H3,(H,28,34)
InChIKeyVKNLQWVQSIICIB-UHFFFAOYSA-N
MW521.53 g/mol
LogP2.92
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate (PubChem CID 91288023) has the molecular formula C27H27N3O8 and a molecular weight of 521.53 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate
PubChem CID91288023
Molecular FormulaC27H27N3O8
Molecular Weight521.53 g/mol
Exact Mass521.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate
SMILESCOc1ccc(-c2cc(C(=O)NCCOCCC(=O)On3c(O)ccc3O)c3ccccc3n2)cc1OC
InChIInChI=1S/C27H27N3O8/c1-35-22-8-7-17(15-23(22)36-2)21-16-19(18-5-3-4-6-20(18)29-21)27(34)28-12-14-37-13-11-26(33)38-30-24(31)9-10-25(30)32/h3-10,15-16,31-32H,11-14H2,1-2H3,(H,28,34)
InChIKeyVKNLQWVQSIICIB-UHFFFAOYSA-N
XLogP2.92
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate 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

2-(3,4-dimethoxyphenyl)-N-octylquinoline-4-carboxamide
CID 3664969
2-(3,4-dimethoxyphenyl)-N-naphthalen-1-ylquinoline-4-carboxamide
CID 3253298
(2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate
CID 136502946
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1000937
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]quinoline-4-carboxamide
CID 1273223
2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4557332
2-(3,4-dimethoxyphenyl)-N-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 2161835
2-(3,4-dimethoxyphenyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)quinoline-4-carboxamide
CID 52558753
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 17374071
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]butyl]quinoline-4-carboxamide
CID 3631336
2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 4193084
2-(3,4-dimethoxyphenyl)-N'-(3,3-dimethylbutanoyl)quinoline-4-carbohydrazide
CID 55376531

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate (CID 91288023) is (2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate is COc1ccc(-c2cc(C(=O)NCCOCCC(=O)On3c(O)ccc3O)c3ccccc3n2)cc1OC.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate?
The InChIKey is VKNLQWVQSIICIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O8/c1-35-22-8-7-17(15-23(22)36-2)21-16-19(18-5-3-4-6-20(18)29-21)27(34)28-12-14-37-13-11-26(33)38-30-24(31)9-10-25(30)32/h3-10,15-16,31-32H,11-14H2,1-2H3,(H,28,34).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate has a molecular weight of 521.53 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate is sourced from PubChem (CID 91288023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).