methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H31NO3 — CID 71450193

IUPACmethyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(CC(C)C)C2)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H31NO3/c1-17(2)14-19-15-23-27(24(30)16-19)26(25(18(3)29-23)28(31)32-4)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-13,17,19,26,29H,14-16H2,1-4H3
InChIKeyRTOJCKNSHFUOTQ-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.77
Rot. Bonds5

About methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 71450193) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID71450193
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Namemethyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(CC(C)C)C2)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H31NO3/c1-17(2)14-19-15-23-27(24(30)16-19)26(25(18(3)29-23)28(31)32-4)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-13,17,19,26,29H,14-16H2,1-4H3
InChIKeyRTOJCKNSHFUOTQ-UHFFFAOYSA-N
XLogP5.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 71450193) is methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(CC(C)C)C2)C1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is RTOJCKNSHFUOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3/c1-17(2)14-19-15-23-27(24(30)16-19)26(25(18(3)29-23)28(31)32-4)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-13,17,19,26,29H,14-16H2,1-4H3.
What are the key properties of methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 71450193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).