5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one

C41H44N8O4 — CID 143412670

About 5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one

5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one (PubChem CID 143412670) has the molecular formula C41H44N8O4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one.

Molecular Properties

• Compound Name: 5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one
• PubChem CID: 143412670
• Molecular Formula: C41H44N8O4
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.35
• IUPAC Name: 5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one
• SMILES: Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)N(CCCC1(C)C(=O)N(CC(C)(C)O)c2cc4c5c([nH]c4cc21)-c1[nH]ncc1CCC5)C(=O)CO3
• InChI: InChI=1S/C41H44N8O4/c1-21-23-9-6-11-25-27-15-32-33(17-30(27)44-37(25)38(23)47-45-21)53-19-34(50)48(32)13-7-12-41(4)28-16-29-26(14-31(28)49(39(41)51)20-40(2,3)52)24-10-5-8-22-18-42-46-35(22)36(24)43-29/h14-18,43-44,52H,5-13,19-20H2,1-4H3,(H,42,46)(H,45,47)
• InChIKey: VKQSXXMNZSGBEG-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 159.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one?

The IUPAC name of 5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one (CID 143412670) is 5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one.

What is the SMILES notation for 5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one?

The canonical SMILES for 5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one is Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)N(CCCC1(C)C(=O)N(CC(C)(C)O)c2cc4c5c([nH]c4cc21)-c1[nH]ncc1CCC5)C(=O)CO3.

What is the InChIKey of 5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one?

The InChIKey is VKQSXXMNZSGBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N8O4/c1-21-23-9-6-11-25-27-15-32-33(17-30(27)44-37(25)38(23)47-45-21)53-19-34(50)48(32)13-7-12-41(4)28-16-29-26(14-31(28)49(39(41)51)20-40(2,3)52)24-10-5-8-22-18-42-46-35(22)36(24)43-29/h14-18,43-44,52H,5-13,19-20H2,1-4H3,(H,42,46)(H,45,47).

What are the key properties of 5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one?

5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one has a molecular weight of 712.86 g/mol, XLogP of 6.30, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-(2-hydroxy-2-methylpropyl)-7-methyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]propyl]-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one is sourced from PubChem (CID 143412670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).