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

C29H34N2O3 — CID 118731780

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

ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 118731780) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 118731780
• Molecular Formula: C29H34N2O3
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.26
• IUPAC Name: ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCNCC1=C(C(=O)OCC)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1
• InChI: InChI=1S/C29H34N2O3/c1-5-30-18-23-27(28(33)34-6-2)25(26-22(31-23)16-29(3,4)17-24(26)32)21-14-12-20(13-15-21)19-10-8-7-9-11-19/h7-15,25,30-31H,5-6,16-18H2,1-4H3
• InChIKey: DPLIWYSJVDOYHZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 118731780) is ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCNCC1=C(C(=O)OCC)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1.

What is the InChIKey of ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is DPLIWYSJVDOYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-5-30-18-23-27(28(33)34-6-2)25(26-22(31-23)16-29(3,4)17-24(26)32)21-14-12-20(13-15-21)19-10-8-7-9-11-19/h7-15,25,30-31H,5-6,16-18H2,1-4H3.

What are the key properties of ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?

ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 118731780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).