(7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione

C29H36N4O6 — CID 133065734

About (7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione

(7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione (PubChem CID 133065734) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is (7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione.

Molecular Properties

• Compound Name: (7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione
• PubChem CID: 133065734
• Molecular Formula: C29H36N4O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: (7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione
• SMILES: CCN1CCOc2ccccc2C(=O)N[C@@H](CC(=O)N2CCC(O)CC2)C(=O)N[C@H](Cc2ccccc2)C1=O
• InChI: InChI=1S/C29H36N4O6/c1-2-32-16-17-39-25-11-7-6-10-22(25)27(36)30-23(19-26(35)33-14-12-21(34)13-15-33)28(37)31-24(29(32)38)18-20-8-4-3-5-9-20/h3-11,21,23-24,34H,2,12-19H2,1H3,(H,30,36)(H,31,37)/t23-,24+/m0/s1
• InChIKey: PWFZXDUKAWBDBJ-BJKOFHAPSA-N
• XLogP: 1.13
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione?

The IUPAC name of (7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione (CID 133065734) is (7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione.

What is the SMILES notation for (7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione?

The canonical SMILES for (7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione is CCN1CCOc2ccccc2C(=O)N[C@@H](CC(=O)N2CCC(O)CC2)C(=O)N[C@H](Cc2ccccc2)C1=O.

What is the InChIKey of (7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione?

The InChIKey is PWFZXDUKAWBDBJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-2-32-16-17-39-25-11-7-6-10-22(25)27(36)30-23(19-26(35)33-14-12-21(34)13-15-33)28(37)31-24(29(32)38)18-20-8-4-3-5-9-20/h3-11,21,23-24,34H,2,12-19H2,1H3,(H,30,36)(H,31,37)/t23-,24+/m0/s1.

What are the key properties of (7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione?

(7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione has a molecular weight of 536.63 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione is sourced from PubChem (CID 133065734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).