4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide

C49H55ClN10O8S — CID 140958946

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide (PubChem CID 140958946) has the molecular formula C49H55ClN10O8S and a molecular weight of 979.56 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide
• PubChem CID: 140958946
• Molecular Formula: C49H55ClN10O8S
• Molecular Weight: 979.56 g/mol
• Exact Mass: 978.36
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide
• SMILES: CN(C)CC(=O)N1CCO[C@@H](COc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3-n3[nH]cc4nc5nccc5cc43)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C49H55ClN10O8S/c1-49(2)15-13-34(40(26-49)32-5-7-35(50)8-6-32)28-56-17-19-57(20-18-56)36-9-11-39(42(24-36)59-43-23-33-14-16-51-47(33)53-41(43)27-52-59)48(62)54-69(65,66)38-10-12-45(44(25-38)60(63)64)68-31-37-29-58(21-22-67-37)46(61)30-55(3)4/h5-12,14,16,23-25,27,37,52H,13,15,17-22,26,28-31H2,1-4H3,(H,54,62)/t37-/m1/s1
• InChIKey: FRVKXLJINBEQBX-DIPNUNPCSA-N
• XLogP: 6.54
• TPSA: 201.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.56
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide (CID 140958946) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide is CN(C)CC(=O)N1CCO[C@@H](COc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3-n3[nH]cc4nc5nccc5cc43)cc2[N+](=O)[O-])C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide?

The InChIKey is FRVKXLJINBEQBX-DIPNUNPCSA-N. The full InChI is InChI=1S/C49H55ClN10O8S/c1-49(2)15-13-34(40(26-49)32-5-7-35(50)8-6-32)28-56-17-19-57(20-18-56)36-9-11-39(42(24-36)59-43-23-33-14-16-51-47(33)53-41(43)27-52-59)48(62)54-69(65,66)38-10-12-45(44(25-38)60(63)64)68-31-37-29-58(21-22-67-37)46(61)30-55(3)4/h5-12,14,16,23-25,27,37,52H,13,15,17-22,26,28-31H2,1-4H3,(H,54,62)/t37-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide has a molecular weight of 979.56 g/mol, XLogP of 6.54, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide is sourced from PubChem (CID 140958946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).