ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C20H23NO3 — CID 7318493

IUPACethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2CCCC(=O)[C@@H]2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C20H23NO3/c1-4-24-20(23)17-13(3)21-15-6-5-7-16(22)19(15)18(17)14-10-8-12(2)9-11-14/h8-11,18-19H,4-7H2,1-3H3/t18-,19-/m1/s1
InChIKeyWSDOWTLELXPDNG-RTBURBONSA-N
MW325.41 g/mol
LogP3.74
Rot. Bonds3

About ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7318493) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID7318493
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Nameethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2CCCC(=O)[C@@H]2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C20H23NO3/c1-4-24-20(23)17-13(3)21-15-6-5-7-16(22)19(15)18(17)14-10-8-12(2)9-11-14/h8-11,18-19H,4-7H2,1-3H3/t18-,19-/m1/s1
InChIKeyWSDOWTLELXPDNG-RTBURBONSA-N
XLogP3.74
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7318493) is ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)N=C2CCCC(=O)[C@@H]2[C@@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is WSDOWTLELXPDNG-RTBURBONSA-N. The full InChI is InChI=1S/C20H23NO3/c1-4-24-20(23)17-13(3)21-15-6-5-7-16(22)19(15)18(17)14-10-8-12(2)9-11-14/h8-11,18-19H,4-7H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7318493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).