5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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

C62H66N12O6 — CID 143412750

About 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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

5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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 (PubChem CID 143412750) has the molecular formula C62H66N12O6 and a molecular weight of 1075.29 g/mol. Its IUPAC name is 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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.

Molecular Properties

• Compound Name: 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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
• PubChem CID: 143412750
• Molecular Formula: C62H66N12O6
• Molecular Weight: 1075.29 g/mol
• Exact Mass: 1074.52
• IUPAC Name: 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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
• SMILES: C=CCN1C(=O)C(C)(OCC(O)CN2C(=O)C(C)(C)c3cc4[nH]c5c(c4cc32)CCCc2cn[nH]c2-5)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CC1(C)C(=O)N(CCCO)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
• InChI: InChI=1S/C41H42N8O4.C21H24N4O2/c1-5-12-48-33-14-27-25-11-7-9-22-18-43-47-35(22)37(25)45-31(27)16-29(33)41(4,39(48)52)53-20-23(50)19-49-32-13-26-24-10-6-8-21-17-42-46-34(21)36(24)44-30(26)15-28(32)40(2,3)38(49)51;1-21(2)15-10-16-14(9-17(15)25(20(21)27)7-4-8-26)13-6-3-5-12-11-22-24-18(12)19(13)23-16/h5,13-18,23,44-45,50H,1,6-12,19-20H2,2-4H3,(H,42,46)(H,43,47);9-11,23,26H,3-8H2,1-2H3,(H,22,24)
• InChIKey: LXGQCJPJDKBZJX-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 244.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.29
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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?

The IUPAC name of 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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 (CID 143412750) is 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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.

What is the SMILES notation for 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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?

The canonical SMILES for 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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 is C=CCN1C(=O)C(C)(OCC(O)CN2C(=O)C(C)(C)c3cc4[nH]c5c(c4cc32)CCCc2cn[nH]c2-5)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CC1(C)C(=O)N(CCCO)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.

What is the InChIKey of 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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?

The InChIKey is LXGQCJPJDKBZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N8O4.C21H24N4O2/c1-5-12-48-33-14-27-25-11-7-9-22-18-43-47-35(22)37(25)45-31(27)16-29(33)41(4,39(48)52)53-20-23(50)19-49-32-13-26-24-10-6-8-21-17-42-46-34(21)36(24)44-30(26)15-28(32)40(2,3)38(49)51;1-21(2)15-10-16-14(9-17(15)25(20(21)27)7-4-8-26)13-6-3-5-12-11-22-24-18(12)19(13)23-16/h5,13-18,23,44-45,50H,1,6-12,19-20H2,2-4H3,(H,42,46)(H,43,47);9-11,23,26H,3-8H2,1-2H3,(H,22,24).

What are the key properties of 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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?

5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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 has a molecular weight of 1075.29 g/mol, XLogP of 8.91, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-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)oxy]propyl]-7,7-dimethyl-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;5-(3-hydroxypropyl)-7,7-dimethyl-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 is sourced from PubChem (CID 143412750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).