13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide

C55H67B3N6O10S — CID 159479059

About 13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide

13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide (PubChem CID 159479059) has the molecular formula C55H67B3N6O10S and a molecular weight of 1036.68 g/mol. Its IUPAC name is 13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: 13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide
• PubChem CID: 159479059
• Molecular Formula: C55H67B3N6O10S
• Molecular Weight: 1036.68 g/mol
• Exact Mass: 1036.49
• IUPAC Name: 13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide
• SMILES: CCOC1CCC(C2=CB(O)Oc3cnc4[nH]ccc4c32)CC1.CCS(=O)(=O)N1CCC(C)C(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.O=C(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)C1CCCC1
• InChI: InChI=1S/C20H23BN2O3.C18H23BN2O4S.C17H21BN2O3/c24-20(12-4-1-2-5-12)23-14-8-13(9-14)16-10-21(25)26-18-11-22-17-7-3-6-15(17)19(16)18;1-3-26(23,24)21-8-7-12(2)15(11-21)14-9-19(22)25-17-10-20-16-6-4-5-13(16)18(14)17;1-2-22-12-5-3-11(4-6-12)14-9-18(21)23-15-10-20-17-13(16(14)15)7-8-19-17/h3,6,10-14,25H,1-2,4-5,7-9H2,(H,23,24);4-5,9-10,12,15,22H,3,6-8,11H2,1-2H3;7-12,21H,2-6H2,1H3,(H,19,20)
• InChIKey: LWTOATBAOJFGJV-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 218.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.68
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide?

The IUPAC name of 13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide (CID 159479059) is 13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide.

What is the SMILES notation for 13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide?

The canonical SMILES for 13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide is CCOC1CCC(C2=CB(O)Oc3cnc4[nH]ccc4c32)CC1.CCS(=O)(=O)N1CCC(C)C(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.O=C(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)C1CCCC1.

What is the InChIKey of 13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide?

The InChIKey is LWTOATBAOJFGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O3.C18H23BN2O4S.C17H21BN2O3/c24-20(12-4-1-2-5-12)23-14-8-13(9-14)16-10-21(25)26-18-11-22-17-7-3-6-15(17)19(16)18;1-3-26(23,24)21-8-7-12(2)15(11-21)14-9-19(22)25-17-10-20-16-6-4-5-13(16)18(14)17;1-2-22-12-5-3-11(4-6-12)14-9-18(21)23-15-10-20-17-13(16(14)15)7-8-19-17/h3,6,10-14,25H,1-2,4-5,7-9H2,(H,23,24);4-5,9-10,12,15,22H,3,6-8,11H2,1-2H3;7-12,21H,2-6H2,1H3,(H,19,20).

What are the key properties of 13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide?

13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide has a molecular weight of 1036.68 g/mol, XLogP of 7.24, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide is sourced from PubChem (CID 159479059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).