(2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate

C31H37N5O5 — CID 118689490

About (2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate

(2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate (PubChem CID 118689490) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is (2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate
• PubChem CID: 118689490
• Molecular Formula: C31H37N5O5
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.28
• IUPAC Name: (2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate
• SMILES: Cc1cccc(C)c1OC(=O)N1C/C=C/COCc2cc(ccc2OCCN2CCC(O)CC2)Nc2nccc1n2
• InChI: InChI=1S/C31H37N5O5/c1-22-6-5-7-23(2)29(22)41-31(38)36-14-3-4-18-39-21-24-20-25(33-30-32-13-10-28(36)34-30)8-9-27(24)40-19-17-35-15-11-26(37)12-16-35/h3-10,13,20,26,37H,11-12,14-19,21H2,1-2H3,(H,32,33,34)/b4-3+
• InChIKey: NGBXCJNBLVXEEJ-ONEGZZNKSA-N
• XLogP: 4.76
• TPSA: 109.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate?

The IUPAC name of (2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate (CID 118689490) is (2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate.

What is the SMILES notation for (2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate?

The canonical SMILES for (2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate is Cc1cccc(C)c1OC(=O)N1C/C=C/COCc2cc(ccc2OCCN2CCC(O)CC2)Nc2nccc1n2.

What is the InChIKey of (2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate?

The InChIKey is NGBXCJNBLVXEEJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-22-6-5-7-23(2)29(22)41-31(38)36-14-3-4-18-39-21-24-20-25(33-30-32-13-10-28(36)34-30)8-9-27(24)40-19-17-35-15-11-26(37)12-16-35/h3-10,13,20,26,37H,11-12,14-19,21H2,1-2H3,(H,32,33,34)/b4-3+.

What are the key properties of (2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate?

(2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate is sourced from PubChem (CID 118689490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).