ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate

C35H41N3O5 — CID 11497945

About ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate

ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate (PubChem CID 11497945) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate
• PubChem CID: 11497945
• Molecular Formula: C35H41N3O5
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.30
• IUPAC Name: ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OC)c4ccc(C#N)cc4)ccc32)cc1)OCC
• InChI: InChI=1S/C35H41N3O5/c1-6-41-32(34(39)42-7-2)22-25-10-15-29(16-11-25)43-21-20-38-19-18-35(3,4)30-23-28(14-17-31(30)38)33(37-40-5)27-12-8-26(24-36)9-13-27/h8-17,23,32H,6-7,18-22H2,1-5H3/b37-33+/t32-/m0/s1
• InChIKey: YOGAOYCQELZTBN-IGIZMFDASA-N
• XLogP: 6.03
• TPSA: 93.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?

The IUPAC name of ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate (CID 11497945) is ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate.

What is the SMILES notation for ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?

The canonical SMILES for ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)[C@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OC)c4ccc(C#N)cc4)ccc32)cc1)OCC.

What is the InChIKey of ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?

The InChIKey is YOGAOYCQELZTBN-IGIZMFDASA-N. The full InChI is InChI=1S/C35H41N3O5/c1-6-41-32(34(39)42-7-2)22-25-10-15-29(16-11-25)43-21-20-38-19-18-35(3,4)30-23-28(14-17-31(30)38)33(37-40-5)27-12-8-26(24-36)9-13-27/h8-17,23,32H,6-7,18-22H2,1-5H3/b37-33+/t32-/m0/s1.

What are the key properties of ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?

ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 583.73 g/mol, XLogP of 6.03, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-[4-[2-[6-[(E)-C-(4-cyanophenyl)-N-methoxycarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 11497945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).