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

C41H48N6O8 — CID 118949178

IUPACtert-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
SMILESCCc1cc(C(=O)OC(=O)c2c(O)c(CC)c(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)[nH]c2=O)c(=O)[nH]c1-c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C41H48N6O8/c1-6-25-24-31(36(49)43-33(25)26-8-12-28(13-9-26)45-18-16-42-17-19-45)38(51)54-39(52)32-35(48)30(7-2)34(44-37(32)50)27-10-14-29(15-11-27)46-20-22-47(23-21-46)40(53)55-41(3,4)5/h8-15,24,42H,6-7,16-23H2,1-5H3,(H,43,49)(H2,44,48,50)
InChIKeyKDDLFKYGBRMEEC-UHFFFAOYSA-N
MW752.87 g/mol
LogP4.69
Rot. Bonds8

About 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

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 (PubChem CID 118949178) has the molecular formula C41H48N6O8 and a molecular weight of 752.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118949178
Molecular FormulaC41H48N6O8
Molecular Weight752.87 g/mol
Exact Mass752.35
IUPAC Nametert-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
SMILESCCc1cc(C(=O)OC(=O)c2c(O)c(CC)c(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)[nH]c2=O)c(=O)[nH]c1-c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C41H48N6O8/c1-6-25-24-31(36(49)43-33(25)26-8-12-28(13-9-26)45-18-16-42-17-19-45)38(51)54-39(52)32-35(48)30(7-2)34(44-37(32)50)27-10-14-29(15-11-27)46-20-22-47(23-21-46)40(53)55-41(3,4)5/h8-15,24,42H,6-7,16-23H2,1-5H3,(H,43,49)(H2,44,48,50)
InChIKeyKDDLFKYGBRMEEC-UHFFFAOYSA-N
XLogP4.69
TPSA177.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.87
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
5-ethyl-4-hydroxy-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 158113496
6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 123664857
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine
CID 158094171
(2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
CID 89422983
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 159471683
tert-butyl 4-[4-(2H-oxazet-4-yl)phenyl]piperazine-1-carboxylate
CID 142155750
tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate
CID 165478374
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(C(=O)OC(=O)c2c(O)c(CC)c(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)[nH]c2=O)c(=O)[nH]c1-c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 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?
The InChIKey is KDDLFKYGBRMEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O8/c1-6-25-24-31(36(49)43-33(25)26-8-12-28(13-9-26)45-18-16-42-17-19-45)38(51)54-39(52)32-35(48)30(7-2)34(44-37(32)50)27-10-14-29(15-11-27)46-20-22-47(23-21-46)40(53)55-41(3,4)5/h8-15,24,42H,6-7,16-23H2,1-5H3,(H,43,49)(H2,44,48,50).
What are the key properties of 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?
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 has a molecular weight of 752.87 g/mol, XLogP of 4.69, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118949178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).