7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid

C70H71F3N6O8 — CID 157420113

About 7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid

7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid (PubChem CID 157420113) has the molecular formula C70H71F3N6O8 and a molecular weight of 1181.37 g/mol. Its IUPAC name is 7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 157420113
• Molecular Formula: C70H71F3N6O8
• Molecular Weight: 1181.37 g/mol
• Exact Mass: 1180.53
• IUPAC Name: 7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(-c2c3c4cc(C)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(C)c(C)cc4c23)cc1C.Cc1ccc(-c2c3c4cc(C)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(O)c(C)cc4c23)cc1O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H37N3O2.C33H33N3O4.C2HF3O2/c1-20-9-10-26(16-21(20)2)31-32-28-18-24(5)30(40-14-8-12-37(6)7)19-29(28)36-35(39)34(32)38-13-11-25-15-22(3)23(4)17-27(25)33(31)38;1-18-7-8-22(16-26(18)37)29-30-24-14-20(3)28(40-12-6-10-35(4)5)17-25(24)34-33(39)32(30)36-11-9-21-15-27(38)19(2)13-23(21)31(29)36;3-2(4,5)1(6)7/h9-11,13,15-19H,8,12,14H2,1-7H3,(H,36,39);7-9,11,13-17,37-38H,6,10,12H2,1-5H3,(H,34,39);(H,6,7)
• InChIKey: VKXLYTRANDTYMF-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 177.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.37
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid (CID 157420113) is 7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(-c2c3c4cc(C)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(C)c(C)cc4c23)cc1C.Cc1ccc(-c2c3c4cc(C)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(O)c(C)cc4c23)cc1O.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is VKXLYTRANDTYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O2.C33H33N3O4.C2HF3O2/c1-20-9-10-26(16-21(20)2)31-32-28-18-24(5)30(40-14-8-12-37(6)7)19-29(28)36-35(39)34(32)38-13-11-25-15-22(3)23(4)17-27(25)33(31)38;1-18-7-8-22(16-26(18)37)29-30-24-14-20(3)28(40-12-6-10-35(4)5)17-25(24)34-33(39)32(30)36-11-9-21-15-27(38)19(2)13-23(21)31(29)36;3-2(4,5)1(6)7/h9-11,13,15-19H,8,12,14H2,1-7H3,(H,36,39);7-9,11,13-17,37-38H,6,10,12H2,1-5H3,(H,34,39);(H,6,7).

What are the key properties of 7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid?

7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 1181.37 g/mol, XLogP of 14.68, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(dimethylamino)propoxy]-12-(3,4-dimethylphenyl)-8,16,17-trimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157420113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).