5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate

C28H30N4O7 — CID 90961849

IUPAC5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1cc(-c2ccoc2)cc(-c2ccccc2)n1)C(=O)OC(=O)N1CCNCC1
InChIInChI=1S/C28H30N4O7/c1-2-38-25(33)9-8-22(27(35)39-28(36)32-13-11-29-12-14-32)31-26(34)24-17-21(20-10-15-37-18-20)16-23(30-24)19-6-4-3-5-7-19/h3-7,10,15-18,22,29H,2,8-9,11-14H2,1H3,(H,31,34)
InChIKeyKEBMYWKLSXRHTA-UHFFFAOYSA-N
MW534.57 g/mol
LogP3.02
Rot. Bonds9

About 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate

5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate (PubChem CID 90961849) has the molecular formula C28H30N4O7 and a molecular weight of 534.57 g/mol. Its IUPAC name is 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate
PubChem CID90961849
Molecular FormulaC28H30N4O7
Molecular Weight534.57 g/mol
Exact Mass534.21
IUPAC Name5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1cc(-c2ccoc2)cc(-c2ccccc2)n1)C(=O)OC(=O)N1CCNCC1
InChIInChI=1S/C28H30N4O7/c1-2-38-25(33)9-8-22(27(35)39-28(36)32-13-11-29-12-14-32)31-26(34)24-17-21(20-10-15-37-18-20)16-23(30-24)19-6-4-3-5-7-19/h3-7,10,15-18,22,29H,2,8-9,11-14H2,1H3,(H,31,34)
InChIKeyKEBMYWKLSXRHTA-UHFFFAOYSA-N
XLogP3.02
TPSA140.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate with MolForge

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Related Compounds

Furan-2-carboxamide deriv., 10
CID 44236897
Furan-2-carboxamide deriv., 25
CID 44236908
Methyl 1-(2-(furan-2-yl)quinoline-4-carbonyl)piperidine-4-carboxylate
CID 2420130
N-[2-(dimethylamino)-2-phenylethyl]-2-(furan-2-yl)quinoline-4-carboxamide
CID 3372555
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2092254
[2-(Ethylamino)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2096377
2-(4-(Furan-2-carbonyl)piperazin-1-yl)-2-oxoethyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 2434862
[(2-Furan-2-yl-quinoline-4-carbonyl)-amino]-phenyl-acetic acid methyl ester
CID 10786383
2-(2-furyl)-N-[2-keto-2-(p-anisidino)ethyl]-N-methyl-cinchoninamide
CID 24980908
(S)-N-(3-(5-(2-(methylamino)-2-oxo-1-(tetrahydro-2H-pyran-4-yl)ethylcarbamoyl)furan-2-yl)benzyl)-6-(trifluoromethyl)picolinamide
CID 46207292
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-5-fluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68600653
2-(furan-2-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 2496712

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate (CID 90961849) is 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1cc(-c2ccoc2)cc(-c2ccccc2)n1)C(=O)OC(=O)N1CCNCC1.
What is the InChIKey of 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is KEBMYWKLSXRHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O7/c1-2-38-25(33)9-8-22(27(35)39-28(36)32-13-11-29-12-14-32)31-26(34)24-17-21(20-10-15-37-18-20)16-23(30-24)19-6-4-3-5-7-19/h3-7,10,15-18,22,29H,2,8-9,11-14H2,1H3,(H,31,34).
What are the key properties of 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate?
5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 534.57 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 90961849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).