5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid

C41H45N5O8 — CID 118949093

IUPAC5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(-n2cccc2)cc1.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H29N3O5.C18H16N2O3/c1-5-15-14-18(21(28)29)20(27)24-19(15)16-6-8-17(9-7-16)25-10-12-26(13-11-25)22(30)31-23(2,3)4;1-2-12-11-15(18(22)23)17(21)19-16(12)13-5-7-14(8-6-13)20-9-3-4-10-20/h6-9,14H,5,10-13H2,1-4H3,(H,24,27)(H,28,29);3-11H,2H2,1H3,(H,19,21)(H,22,23)
InChIKeyFPIKGYQTAXUKIT-UHFFFAOYSA-N
MW735.84 g/mol
LogP6.45
Rot. Bonds8

About 5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid

5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid (PubChem CID 118949093) has the molecular formula C41H45N5O8 and a molecular weight of 735.84 g/mol. Its IUPAC name is 5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid
PubChem CID118949093
Molecular FormulaC41H45N5O8
Molecular Weight735.84 g/mol
Exact Mass735.33
IUPAC Name5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(-n2cccc2)cc1.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H29N3O5.C18H16N2O3/c1-5-15-14-18(21(28)29)20(27)24-19(15)16-6-8-17(9-7-16)25-10-12-26(13-11-25)22(30)31-23(2,3)4;1-2-12-11-15(18(22)23)17(21)19-16(12)13-5-7-14(8-6-13)20-9-3-4-10-20/h6-9,14H,5,10-13H2,1-4H3,(H,24,27)(H,28,29);3-11H,2H2,1H3,(H,19,21)(H,22,23)
InChIKeyFPIKGYQTAXUKIT-UHFFFAOYSA-N
XLogP6.45
TPSA178.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.84
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

Analyze 5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[4-[3-ethyl-5-[5-ethyl-2-oxo-6-(4-piperazin-1-ylphenyl)-1H-pyridine-3-carbonyl]oxycarbonyl-4-hydroxy-6-oxo-1H-pyridin-2-yl]phenyl]piperazine-1-carboxylate
CID 118949178
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
6-(4-aminophenyl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 89421782
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 4-[4-(2H-oxazet-4-yl)phenyl]piperazine-1-carboxylate
CID 142155750
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid (CID 118949093) is 5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(-n2cccc2)cc1.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of 5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid?
The InChIKey is FPIKGYQTAXUKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5.C18H16N2O3/c1-5-15-14-18(21(28)29)20(27)24-19(15)16-6-8-17(9-7-16)25-10-12-26(13-11-25)22(30)31-23(2,3)4;1-2-12-11-15(18(22)23)17(21)19-16(12)13-5-7-14(8-6-13)20-9-3-4-10-20/h6-9,14H,5,10-13H2,1-4H3,(H,24,27)(H,28,29);3-11H,2H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid?
5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid has a molecular weight of 735.84 g/mol, XLogP of 6.45, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-(4-pyrrol-1-ylphenyl)-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 118949093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).