[5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate

C51H42N6O9 — CID 118950992

IUPAC[5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate
SMILESCCc1cc(C(=O)Oc2c(CC)c(-c3ccc4ncccc4c3)[nH]c(=O)c2C(=O)OC(=O)c2c(O)c(CC)c(-c3ccc4c(ccn4C)c3)[nH]c2=O)c(=O)[nH]c1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C51H42N6O9/c1-6-26-25-35(46(59)53-41(26)30-12-15-37-28(23-30)17-20-56(37)4)49(62)65-45-34(8-3)43(31-11-14-36-27(22-31)10-9-19-52-36)55-48(61)40(45)51(64)66-50(63)39-44(58)33(7-2)42(54-47(39)60)32-13-16-38-29(24-32)18-21-57(38)5/h9-25H,6-8H2,1-5H3,(H,53,59)(H,55,61)(H2,54,58,60)
InChIKeyVDDSRRONIXJINH-UHFFFAOYSA-N
MW882.93 g/mol
LogP7.89
Rot. Bonds10

About [5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate

[5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 118950992) has the molecular formula C51H42N6O9 and a molecular weight of 882.93 g/mol. Its IUPAC name is [5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate
PubChem CID118950992
Molecular FormulaC51H42N6O9
Molecular Weight882.93 g/mol
Exact Mass882.30
IUPAC Name[5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate
SMILESCCc1cc(C(=O)Oc2c(CC)c(-c3ccc4ncccc4c3)[nH]c(=O)c2C(=O)OC(=O)c2c(O)c(CC)c(-c3ccc4c(ccn4C)c3)[nH]c2=O)c(=O)[nH]c1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C51H42N6O9/c1-6-26-25-35(46(59)53-41(26)30-12-15-37-28(23-30)17-20-56(37)4)49(62)65-45-34(8-3)43(31-11-14-36-27(22-31)10-9-19-52-36)55-48(61)40(45)51(64)66-50(63)39-44(58)33(7-2)42(54-47(39)60)32-13-16-38-29(24-32)18-21-57(38)5/h9-25H,6-8H2,1-5H3,(H,53,59)(H,55,61)(H2,54,58,60)
InChIKeyVDDSRRONIXJINH-UHFFFAOYSA-N
XLogP7.89
TPSA211.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.93
LogP ≤ 57.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate (CID 118950992) is [5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate is CCc1cc(C(=O)Oc2c(CC)c(-c3ccc4ncccc4c3)[nH]c(=O)c2C(=O)OC(=O)c2c(O)c(CC)c(-c3ccc4c(ccn4C)c3)[nH]c2=O)c(=O)[nH]c1-c1ccc2c(ccn2C)c1.
What is the InChIKey of [5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is VDDSRRONIXJINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N6O9/c1-6-26-25-35(46(59)53-41(26)30-12-15-37-28(23-30)17-20-56(37)4)49(62)65-45-34(8-3)43(31-11-14-36-27(22-31)10-9-19-52-36)55-48(61)40(45)51(64)66-50(63)39-44(58)33(7-2)42(54-47(39)60)32-13-16-38-29(24-32)18-21-57(38)5/h9-25H,6-8H2,1-5H3,(H,53,59)(H,55,61)(H2,54,58,60).
What are the key properties of [5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate?
[5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 882.93 g/mol, XLogP of 7.89, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carbonyl] 5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 118950992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).