methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate

C37H35N3O6 — CID 66719842

About methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate

methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate (PubChem CID 66719842) has the molecular formula C37H35N3O6 and a molecular weight of 617.70 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate
• PubChem CID: 66719842
• Molecular Formula: C37H35N3O6
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.25
• IUPAC Name: methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate
• SMILES: CCOc1ccc([C@H]2COc3cc4c(cc3O2)CNC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)OC)C4)cc1
• InChI: InChI=1S/C37H35N3O6/c1-3-44-30-14-12-27(13-15-30)35-22-45-33-18-28-17-31(39-21-29(28)19-34(33)46-35)36(41)40-32(37(42)43-2)16-23-4-8-25(9-5-23)26-10-6-24(20-38)7-11-26/h4-15,18-19,31-32,35,39H,3,16-17,21-22H2,1-2H3,(H,40,41)/t31?,32-,35+/m0/s1
• InChIKey: NZTIQLTYSLYQEM-LMSOXZGZSA-N
• XLogP: 5.05
• TPSA: 118.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate (CID 66719842) is methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate is CCOc1ccc([C@H]2COc3cc4c(cc3O2)CNC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)OC)C4)cc1.

What is the InChIKey of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate?

The InChIKey is NZTIQLTYSLYQEM-LMSOXZGZSA-N. The full InChI is InChI=1S/C37H35N3O6/c1-3-44-30-14-12-27(13-15-30)35-22-45-33-18-28-17-31(39-21-29(28)19-34(33)46-35)36(41)40-32(37(42)43-2)16-23-4-8-25(9-5-23)26-10-6-24(20-38)7-11-26/h4-15,18-19,31-32,35,39H,3,16-17,21-22H2,1-2H3,(H,40,41)/t31?,32-,35+/m0/s1.

What are the key properties of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate?

methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate has a molecular weight of 617.70 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-ethoxyphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate is sourced from PubChem (CID 66719842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).