tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate

C44H42Cl2N4O3 — CID 123977175

About tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate

tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 123977175) has the molecular formula C44H42Cl2N4O3 and a molecular weight of 745.75 g/mol. Its IUPAC name is tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate
• PubChem CID: 123977175
• Molecular Formula: C44H42Cl2N4O3
• Molecular Weight: 745.75 g/mol
• Exact Mass: 744.26
• IUPAC Name: tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate
• SMILES: CC1CC=CN2C(=C1c1ccccc1)c1c(C(=O)NC3CN(C(=O)OC(C)(C)C)CC3c3ccccc3)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C44H42Cl2N4O3/c1-26-12-11-21-50-40(29-17-19-30(45)20-18-29)32-22-31(46)23-34-37(32)38(41(50)36(26)28-15-9-6-10-16-28)39(47-34)42(51)48-35-25-49(43(52)53-44(2,3)4)24-33(35)27-13-7-5-8-14-27/h5-11,13-23,26,33,35,40,47H,12,24-25H2,1-4H3,(H,48,51)
• InChIKey: RRPJCADOGBPBHE-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.75
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate (CID 123977175) is tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate is CC1CC=CN2C(=C1c1ccccc1)c1c(C(=O)NC3CN(C(=O)OC(C)(C)C)CC3c3ccccc3)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate?

The InChIKey is RRPJCADOGBPBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42Cl2N4O3/c1-26-12-11-21-50-40(29-17-19-30(45)20-18-29)32-22-31(46)23-34-37(32)38(41(50)36(26)28-15-9-6-10-16-28)39(47-34)42(51)48-35-25-49(43(52)53-44(2,3)4)24-33(35)27-13-7-5-8-14-27/h5-11,13-23,26,33,35,40,47H,12,24-25H2,1-4H3,(H,48,51).

What are the key properties of tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate?

tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 745.75 g/mol, XLogP of 10.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123977175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).