butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate

C120H134ClFN8O8 — CID 90853715

About butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate

butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate (PubChem CID 90853715) has the molecular formula C120H134ClFN8O8 and a molecular weight of 1870.89 g/mol. Its IUPAC name is butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
• PubChem CID: 90853715
• Molecular Formula: C120H134ClFN8O8
• Molecular Weight: 1870.89 g/mol
• Exact Mass: 1869.00
• IUPAC Name: butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
• SMILES: CCCCOC(=O)Nc1cc2c3c(c1)[C@H](c1cccc(C)c1)CCN3CC[C@@H]2c1cccc(C)c1.CCCCOC(=O)Nc1cc2c3c(c1)[C@H](c1cccc(C)c1)CCN3CC[C@H]2c1cccc(C)c1.COC(=O)Nc1cc2c3c(c1)[C@H](c1cccc(C)c1)CCN3CC[C@@H]2c1cccc(C)c1.Cc1ccc([C@@H]2CCN3CC[C@@H](c4ccc(F)cc4)c4cc(NC(=O)OCCCCCl)cc2c43)cc1
• InChI: InChI=1S/2C31H36N2O2.C30H32ClFN2O2.C28H30N2O2/c2*1-4-5-16-35-31(34)32-25-19-28-26(23-10-6-8-21(2)17-23)12-14-33-15-13-27(29(20-25)30(28)33)24-11-7-9-22(3)18-24;1-20-4-6-21(7-5-20)25-12-15-34-16-13-26(22-8-10-23(32)11-9-22)28-19-24(18-27(25)29(28)34)33-30(35)36-17-3-2-14-31;1-18-6-4-8-20(14-18)23-10-12-30-13-11-24(21-9-5-7-19(2)15-21)26-17-22(29-28(31)32-3)16-25(23)27(26)30/h2*6-11,17-20,26-27H,4-5,12-16H2,1-3H3,(H,32,34);4-11,18-19,25-26H,2-3,12-17H2,1H3,(H,33,35);4-9,14-17,23-24H,10-13H2,1-3H3,(H,29,31)/t26-,27+;26-,27-;25-,26-;23-,24+/m.00./s1
• InChIKey: BAVRTMZLVYWZLQ-ZANRAZOXSA-N
• XLogP: 29.00
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1870.89
LogP ≤ 5	29.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?

The IUPAC name of butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate (CID 90853715) is butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate.

What is the SMILES notation for butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?

The canonical SMILES for butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate is CCCCOC(=O)Nc1cc2c3c(c1)[C@H](c1cccc(C)c1)CCN3CC[C@@H]2c1cccc(C)c1.CCCCOC(=O)Nc1cc2c3c(c1)[C@H](c1cccc(C)c1)CCN3CC[C@H]2c1cccc(C)c1.COC(=O)Nc1cc2c3c(c1)[C@H](c1cccc(C)c1)CCN3CC[C@@H]2c1cccc(C)c1.Cc1ccc([C@@H]2CCN3CC[C@@H](c4ccc(F)cc4)c4cc(NC(=O)OCCCCCl)cc2c43)cc1.

What is the InChIKey of butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?

The InChIKey is BAVRTMZLVYWZLQ-ZANRAZOXSA-N. The full InChI is InChI=1S/2C31H36N2O2.C30H32ClFN2O2.C28H30N2O2/c2*1-4-5-16-35-31(34)32-25-19-28-26(23-10-6-8-21(2)17-23)12-14-33-15-13-27(29(20-25)30(28)33)24-11-7-9-22(3)18-24;1-20-4-6-21(7-5-20)25-12-15-34-16-13-26(22-8-10-23(32)11-9-22)28-19-24(18-27(25)29(28)34)33-30(35)36-17-3-2-14-31;1-18-6-4-8-20(14-18)23-10-12-30-13-11-24(21-9-5-7-19(2)15-21)26-17-22(29-28(31)32-3)16-25(23)27(26)30/h2*6-11,17-20,26-27H,4-5,12-16H2,1-3H3,(H,32,34);4-11,18-19,25-26H,2-3,12-17H2,1H3,(H,33,35);4-9,14-17,23-24H,10-13H2,1-3H3,(H,29,31)/t26-,27+;26-,27-;25-,26-;23-,24+/m.00./s1.

What are the key properties of butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?

butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate has a molecular weight of 1870.89 g/mol, XLogP of 29.00, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate is sourced from PubChem (CID 90853715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).