5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid

C24H33NO8 — CID 23003908

IUPAC5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid
SMILESCCOC(=O)C(C(=O)OCC)C(CC(=O)O)c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C24H33NO8/c1-6-31-21(28)20(22(29)32-7-2)17(14-19(26)27)15-10-11-18-16(13-15)9-8-12-25(18)23(30)33-24(3,4)5/h10-11,13,17,20H,6-9,12,14H2,1-5H3,(H,26,27)
InChIKeyYPCCURVDEASUDU-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.67
Rot. Bonds8

About 5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid

5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid (PubChem CID 23003908) has the molecular formula C24H33NO8 and a molecular weight of 463.53 g/mol. Its IUPAC name is 5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid
PubChem CID23003908
Molecular FormulaC24H33NO8
Molecular Weight463.53 g/mol
Exact Mass463.22
IUPAC Name5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid
SMILESCCOC(=O)C(C(=O)OCC)C(CC(=O)O)c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C24H33NO8/c1-6-31-21(28)20(22(29)32-7-2)17(14-19(26)27)15-10-11-18-16(13-15)9-8-12-25(18)23(30)33-24(3,4)5/h10-11,13,17,20H,6-9,12,14H2,1-5H3,(H,26,27)
InChIKeyYPCCURVDEASUDU-UHFFFAOYSA-N
XLogP3.67
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid?
The IUPAC name of 5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid (CID 23003908) is 5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid is CCOC(=O)C(C(=O)OCC)C(CC(=O)O)c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C.
What is the InChIKey of 5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid?
The InChIKey is YPCCURVDEASUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO8/c1-6-31-21(28)20(22(29)32-7-2)17(14-19(26)27)15-10-11-18-16(13-15)9-8-12-25(18)23(30)33-24(3,4)5/h10-11,13,17,20H,6-9,12,14H2,1-5H3,(H,26,27).
What are the key properties of 5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid?
5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid has a molecular weight of 463.53 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid is sourced from PubChem (CID 23003908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).