propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate)

C169H195F3N24O21 — CID 158140523

About propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate)

propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate) (PubChem CID 158140523) has the molecular formula C169H195F3N24O21 and a molecular weight of 2955.56 g/mol. Its IUPAC name is propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate).

Molecular Properties

• Compound Name: propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate)
• PubChem CID: 158140523
• Molecular Formula: C169H195F3N24O21
• Molecular Weight: 2955.56 g/mol
• Exact Mass: 2953.49
• IUPAC Name: propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate)
• SMILES: CC(C)OC(=O)C1=CN(C(=O)N2CCCC2)CC(C)(C)c2c1[nH]c1ncccc21.CC(C)OC(=O)C1=CN(C(=O)N2CCCCC2)CC(C)(C)c2c1[nH]c1ncccc21.CC(C)OC(=O)C1=CN(C(=O)N2CCCCCC2)CC(C)(C)c2c1[nH]c1ncccc21.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.Cc1ccc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3C(C)(C)C2)cc1
• InChI: InChI=1S/3C25H26FN3O3.C25H27N3O3.C24H32N4O3.C23H30N4O3.C22H28N4O3/c3*1-14(2)32-24(31)18-12-29(23(30)16-8-9-19(26)15(3)11-16)13-25(4,5)20-17-7-6-10-27-22(17)28-21(18)20;1-15(2)31-24(30)19-13-28(23(29)17-10-8-16(3)9-11-17)14-25(4,5)20-18-7-6-12-26-22(18)27-21(19)20;1-16(2)31-22(29)18-14-28(23(30)27-12-7-5-6-8-13-27)15-24(3,4)19-17-10-9-11-25-21(17)26-20(18)19;1-15(2)30-21(28)17-13-27(22(29)26-11-6-5-7-12-26)14-23(3,4)18-16-9-8-10-24-20(16)25-19(17)18;1-14(2)29-20(27)16-12-26(21(28)25-10-5-6-11-25)13-22(3,4)17-15-8-7-9-23-19(15)24-18(16)17/h3*6-12,14H,13H2,1-5H3,(H,27,28);6-13,15H,14H2,1-5H3,(H,26,27);9-11,14,16H,5-8,12-13,15H2,1-4H3,(H,25,26);8-10,13,15H,5-7,11-12,14H2,1-4H3,(H,24,25);7-9,12,14H,5-6,10-11,13H2,1-4H3,(H,23,24)
• InChIKey: FTWMSPPHUPVKBN-UHFFFAOYSA-N
• XLogP: 30.97
• TPSA: 536.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2955.56
LogP ≤ 5	30.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate)?

The IUPAC name of propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate) (CID 158140523) is propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate).

What is the SMILES notation for propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate)?

The canonical SMILES for propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate) is CC(C)OC(=O)C1=CN(C(=O)N2CCCC2)CC(C)(C)c2c1[nH]c1ncccc21.CC(C)OC(=O)C1=CN(C(=O)N2CCCCC2)CC(C)(C)c2c1[nH]c1ncccc21.CC(C)OC(=O)C1=CN(C(=O)N2CCCCCC2)CC(C)(C)c2c1[nH]c1ncccc21.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.Cc1ccc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3C(C)(C)C2)cc1.

What is the InChIKey of propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate)?

The InChIKey is FTWMSPPHUPVKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H26FN3O3.C25H27N3O3.C24H32N4O3.C23H30N4O3.C22H28N4O3/c3*1-14(2)32-24(31)18-12-29(23(30)16-8-9-19(26)15(3)11-16)13-25(4,5)20-17-7-6-10-27-22(17)28-21(18)20;1-15(2)31-24(30)19-13-28(23(29)17-10-8-16(3)9-11-17)14-25(4,5)20-18-7-6-12-26-22(18)27-21(19)20;1-16(2)31-22(29)18-14-28(23(30)27-12-7-5-6-8-13-27)15-24(3,4)19-17-10-9-11-25-21(17)26-20(18)19;1-15(2)30-21(28)17-13-27(22(29)26-11-6-5-7-12-26)14-23(3,4)18-16-9-8-10-24-20(16)25-19(17)18;1-14(2)29-20(27)16-12-26(21(28)25-10-5-6-11-25)13-22(3,4)17-15-8-7-9-23-19(15)24-18(16)17/h3*6-12,14H,13H2,1-5H3,(H,27,28);6-13,15H,14H2,1-5H3,(H,26,27);9-11,14,16H,5-8,12-13,15H2,1-4H3,(H,25,26);8-10,13,15H,5-7,11-12,14H2,1-4H3,(H,24,25);7-9,12,14H,5-6,10-11,13H2,1-4H3,(H,23,24).

What are the key properties of propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate)?

propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate) has a molecular weight of 2955.56 g/mol, XLogP of 30.97, 18 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 12-(azepane-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(4-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-12-(pyrrolidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;tris(propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate) is sourced from PubChem (CID 158140523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).