(7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

C30H40N6O5 — CID 133078171

About (7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

(7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (PubChem CID 133078171) has the molecular formula C30H40N6O5 and a molecular weight of 564.69 g/mol. Its IUPAC name is (7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

Molecular Properties

• Compound Name: (7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• PubChem CID: 133078171
• Molecular Formula: C30H40N6O5
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.31
• IUPAC Name: (7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• SMILES: CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCN(c3ccccn3)CC2)CC(=O)N[C@H](CC(C)C)C1=O
• InChI: InChI=1S/C30H40N6O5/c1-4-34-17-18-41-25-10-6-5-9-22(25)28(38)33-24(20-27(37)32-23(29(34)39)19-21(2)3)30(40)36-15-13-35(14-16-36)26-11-7-8-12-31-26/h5-12,21,23-24H,4,13-20H2,1-3H3,(H,32,37)(H,33,38)/t23-,24+/m1/s1
• InChIKey: WQWZYEZDYVSHRT-RPWUZVMVSA-N
• XLogP: 1.69
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The IUPAC name of (7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (CID 133078171) is (7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

What is the SMILES notation for (7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The canonical SMILES for (7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCN(c3ccccn3)CC2)CC(=O)N[C@H](CC(C)C)C1=O.

What is the InChIKey of (7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The InChIKey is WQWZYEZDYVSHRT-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H40N6O5/c1-4-34-17-18-41-25-10-6-5-9-22(25)28(38)33-24(20-27(37)32-23(29(34)39)19-21(2)3)30(40)36-15-13-35(14-16-36)26-11-7-8-12-31-26/h5-12,21,23-24H,4,13-20H2,1-3H3,(H,32,37)(H,33,38)/t23-,24+/m1/s1.

What are the key properties of (7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

(7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione has a molecular weight of 564.69 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is sourced from PubChem (CID 133078171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).