4-[4-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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

C45H54FN9O6S — CID 155574409

About 4-[4-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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 155574409) has the molecular formula C45H54FN9O6S and a molecular weight of 868.05 g/mol. Its IUPAC name is 4-[4-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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: 155574409
• Molecular Formula: C45H54FN9O6S
• Molecular Weight: 868.05 g/mol
• Exact Mass: 867.39
• IUPAC Name: 4-[4-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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: CC1CC(C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6(F)CCOCC6)c([N+](=O)[O-])c5)c(-n5[nH]cc6nc7nccc7cc65)c4)CC3)CCC(C)(C)C2)C1
• InChI: InChI=1S/C45H54FN9O6S/c1-29-20-32(21-29)36-25-44(2,3)10-8-31(36)27-52-14-16-53(17-15-52)33-4-6-35(39(23-33)54-40-22-30-9-13-47-42(30)50-38(40)26-49-54)43(56)51-62(59,60)34-5-7-37(41(24-34)55(57)58)48-28-45(46)11-18-61-19-12-45/h4-7,9,13,22-24,26,29,32,48-49H,8,10-12,14-21,25,27-28H2,1-3H3,(H,51,56)
• InChIKey: APDGXSHVVURMME-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 180.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.05
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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 155574409) is 4-[4-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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 CC1CC(C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6(F)CCOCC6)c([N+](=O)[O-])c5)c(-n5[nH]cc6nc7nccc7cc65)c4)CC3)CCC(C)(C)C2)C1.

What is the InChIKey of 4-[4-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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 APDGXSHVVURMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54FN9O6S/c1-29-20-32(21-29)36-25-44(2,3)10-8-31(36)27-52-14-16-53(17-15-52)33-4-6-35(39(23-33)54-40-22-30-9-13-47-42(30)50-38(40)26-49-54)43(56)51-62(59,60)34-5-7-37(41(24-34)55(57)58)48-28-45(46)11-18-61-19-12-45/h4-7,9,13,22-24,26,29,32,48-49H,8,10-12,14-21,25,27-28H2,1-3H3,(H,51,56).

What are the key properties of 4-[4-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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 868.05 g/mol, XLogP of 7.53, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4,4-dimethyl-2-(3-methylcyclobutyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-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 155574409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).