7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one

C45H54N8O4 — CID 143413062

About 7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one

7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one (PubChem CID 143413062) has the molecular formula C45H54N8O4 and a molecular weight of 770.98 g/mol. Its IUPAC name is 7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one.

Molecular Properties

• Compound Name: 7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one
• PubChem CID: 143413062
• Molecular Formula: C45H54N8O4
• Molecular Weight: 770.98 g/mol
• Exact Mass: 770.43
• IUPAC Name: 7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one
• SMILES: CCC1(CC)C(=O)N(C)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCC1(CC)C(=O)N(CC(O)CO)C2=CCc3c([nH]c4c3CCCc3cn[nH]c3-4)C=C21
• InChI: InChI=1S/C24H30N4O3.C21H24N4O/c1-3-24(4-2)18-10-19-16(8-9-20(18)28(23(24)31)12-15(30)13-29)17-7-5-6-14-11-25-27-21(14)22(17)26-19;1-4-21(5-2)15-10-16-14(9-17(15)25(3)20(21)26)13-8-6-7-12-11-22-24-18(12)19(13)23-16/h9-11,15,26,29-30H,3-8,12-13H2,1-2H3,(H,25,27);9-11,23H,4-8H2,1-3H3,(H,22,24)
• InChIKey: DGNLCKISUQGIKI-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 170.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.98
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	6
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 7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one?

The IUPAC name of 7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one (CID 143413062) is 7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one.

What is the SMILES notation for 7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one?

The canonical SMILES for 7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one is CCC1(CC)C(=O)N(C)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCC1(CC)C(=O)N(CC(O)CO)C2=CCc3c([nH]c4c3CCCc3cn[nH]c3-4)C=C21.

What is the InChIKey of 7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one?

The InChIKey is DGNLCKISUQGIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3.C21H24N4O/c1-3-24(4-2)18-10-19-16(8-9-20(18)28(23(24)31)12-15(30)13-29)17-7-5-6-14-11-25-27-21(14)22(17)26-19;1-4-21(5-2)15-10-16-14(9-17(15)25(3)20(21)26)13-8-6-7-12-11-22-24-18(12)19(13)23-16/h9-11,15,26,29-30H,3-8,12-13H2,1-2H3,(H,25,27);9-11,23H,4-8H2,1-3H3,(H,22,24).

What are the key properties of 7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one?

7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one has a molecular weight of 770.98 g/mol, XLogP of 6.80, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-diethyl-5-methyl-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-6-one;6-(2,3-dihydroxypropyl)-8,8-diethyl-6,12,15,16-tetrazapentacyclo[11.8.0.02,11.05,9.014,18]henicosa-1(13),2(11),4,9,14(18),16-hexaen-7-one is sourced from PubChem (CID 143413062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).