tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate

C48H50Cl3N5O5 — CID 123277765

About tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate (PubChem CID 123277765) has the molecular formula C48H50Cl3N5O5 and a molecular weight of 883.32 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate
• PubChem CID: 123277765
• Molecular Formula: C48H50Cl3N5O5
• Molecular Weight: 883.32 g/mol
• Exact Mass: 881.29
• IUPAC Name: tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate
• SMILES: COCCOc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2C2=C(c3ccccc3)C(C)CC=CN2C4c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C48H50Cl3N5O5/c1-28-10-9-19-56-44(34-15-13-30(49)25-36(34)51)35-24-31(50)26-38-41(35)42(45(56)40(28)29-11-7-6-8-12-29)43(53-38)46(57)54-37-27-33(60-23-22-59-5)14-16-39(37)55-20-17-32(18-21-55)52-47(58)61-48(2,3)4/h6-9,11-16,19,24-28,32,44,53H,10,17-18,20-23H2,1-5H3,(H,52,58)(H,54,57)
• InChIKey: AZXDTRRZLDYKOH-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 108.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.32
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate (CID 123277765) is tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate is COCCOc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2C2=C(c3ccccc3)C(C)CC=CN2C4c2ccc(Cl)cc2Cl)c1.

What is the InChIKey of tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate?

The InChIKey is AZXDTRRZLDYKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50Cl3N5O5/c1-28-10-9-19-56-44(34-15-13-30(49)25-36(34)51)35-24-31(50)26-38-41(35)42(45(56)40(28)29-11-7-6-8-12-29)43(53-38)46(57)54-37-27-33(60-23-22-59-5)14-16-39(37)55-20-17-32(18-21-55)52-47(58)61-48(2,3)4/h6-9,11-16,19,24-28,32,44,53H,10,17-18,20-23H2,1-5H3,(H,52,58)(H,54,57).

What are the key properties of tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate has a molecular weight of 883.32 g/mol, XLogP of 11.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[12-chloro-9-(2,4-dichlorophenyl)-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-(2-methoxyethoxy)phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 123277765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).