ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

C30H36N2O3 — CID 118731781

IUPACethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCNCC1=C(C(=O)OCC)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C30H36N2O3/c1-5-16-31-19-24-28(29(34)35-6-2)26(27-23(32-24)17-30(3,4)18-25(27)33)22-14-12-21(13-15-22)20-10-8-7-9-11-20/h7-15,26,31-32H,5-6,16-19H2,1-4H3
InChIKeyPRCYOFOUWYYOBT-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.50
Rot. Bonds8

About ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 118731781) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID118731781
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Nameethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCNCC1=C(C(=O)OCC)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C30H36N2O3/c1-5-16-31-19-24-28(29(34)35-6-2)26(27-23(32-24)17-30(3,4)18-25(27)33)22-14-12-21(13-15-22)20-10-8-7-9-11-20/h7-15,26,31-32H,5-6,16-19H2,1-4H3
InChIKeyPRCYOFOUWYYOBT-UHFFFAOYSA-N
XLogP5.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 118731781) is ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCCNCC1=C(C(=O)OCC)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is PRCYOFOUWYYOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-5-16-31-19-24-28(29(34)35-6-2)26(27-23(32-24)17-30(3,4)18-25(27)33)22-14-12-21(13-15-22)20-10-8-7-9-11-20/h7-15,26,31-32H,5-6,16-19H2,1-4H3.
What are the key properties of ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 118731781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).