6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene

C31H44N4O5 — CID 143377311

About 6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene

6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene (PubChem CID 143377311) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is 6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene.

Molecular Properties

• Compound Name: 6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene
• PubChem CID: 143377311
• Molecular Formula: C31H44N4O5
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.33
• IUPAC Name: 6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene
• SMILES: CC(O)C1C(=O)NCC(=O)NCCCc2ccccc2OCCNC(C2CC2)C(=O)N1C.CCc1ccccc1
• InChI: InChI=1S/C23H34N4O5.C8H10/c1-15(28)21-22(30)26-14-19(29)24-11-5-7-16-6-3-4-8-18(16)32-13-12-25-20(17-9-10-17)23(31)27(21)2;1-2-8-6-4-3-5-7-8/h3-4,6,8,15,17,20-21,25,28H,5,7,9-14H2,1-2H3,(H,24,29)(H,26,30);3-7H,2H2,1H3
• InChIKey: WMDVXYOYTMYVCB-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene?

The IUPAC name of 6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene (CID 143377311) is 6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene.

What is the SMILES notation for 6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene?

The canonical SMILES for 6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene is CC(O)C1C(=O)NCC(=O)NCCCc2ccccc2OCCNC(C2CC2)C(=O)N1C.CCc1ccccc1.

What is the InChIKey of 6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene?

The InChIKey is WMDVXYOYTMYVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5.C8H10/c1-15(28)21-22(30)26-14-19(29)24-11-5-7-16-6-3-4-8-18(16)32-13-12-25-20(17-9-10-17)23(31)27(21)2;1-2-8-6-4-3-5-7-8/h3-4,6,8,15,17,20-21,25,28H,5,7,9-14H2,1-2H3,(H,24,29)(H,26,30);3-7H,2H2,1H3.

What are the key properties of 6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene?

6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene has a molecular weight of 552.72 g/mol, XLogP of 2.07, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene is sourced from PubChem (CID 143377311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).