4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide

C52H61ClN8O8S — CID 146663504

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide (PubChem CID 146663504) has the molecular formula C52H61ClN8O8S and a molecular weight of 993.63 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
• PubChem CID: 146663504
• Molecular Formula: C52H61ClN8O8S
• Molecular Weight: 993.63 g/mol
• Exact Mass: 992.40
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC5CCC(N6CCOCC6)CC5)c([N+](=O)[O-])c4)c(N4CCCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C52H61ClN8O8S/c1-52(2)18-16-37(44(33-52)35-4-6-38(53)7-5-35)34-57-21-23-58(24-22-57)40-10-14-43(45(31-40)60-20-3-27-68-51-47(60)30-36-17-19-54-49(36)55-51)50(62)56-70(65,66)42-13-15-48(46(32-42)61(63)64)69-41-11-8-39(9-12-41)59-25-28-67-29-26-59/h4-7,10,13-15,17,19,30-32,39,41H,3,8-9,11-12,16,18,20-29,33-34H2,1-2H3,(H,54,55)(H,56,62)
• InChIKey: JUBVYFLELXQRFG-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 175.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.63
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide (CID 146663504) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-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-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC5CCC(N6CCOCC6)CC5)c([N+](=O)[O-])c4)c(N4CCCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The InChIKey is JUBVYFLELXQRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61ClN8O8S/c1-52(2)18-16-37(44(33-52)35-4-6-38(53)7-5-35)34-57-21-23-58(24-22-57)40-10-14-43(45(31-40)60-20-3-27-68-51-47(60)30-36-17-19-54-49(36)55-51)50(62)56-70(65,66)42-13-15-48(46(32-42)61(63)64)69-41-11-8-39(9-12-41)59-25-28-67-29-26-59/h4-7,10,13-15,17,19,30-32,39,41H,3,8-9,11-12,16,18,20-29,33-34H2,1-2H3,(H,54,55)(H,56,62).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide has a molecular weight of 993.63 g/mol, XLogP of 8.97, 12 rotatable bonds, 2 hydrogen bond donors, and 13 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-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide is sourced from PubChem (CID 146663504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).