4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzamide

C51H60ClN9O7S — CID 146663620

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzamide (PubChem CID 146663620) has the molecular formula C51H60ClN9O7S and a molecular weight of 978.62 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzamide
• PubChem CID: 146663620
• Molecular Formula: C51H60ClN9O7S
• Molecular Weight: 978.62 g/mol
• Exact Mass: 977.40
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[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(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4CCCN(C5COC5)c5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C51H60ClN9O7S/c1-51(2)16-12-37(43(29-51)35-4-6-38(52)7-5-35)31-57-20-22-58(23-21-57)39-8-10-42(45(27-39)60-19-3-18-59(40-32-68-33-40)49-47(60)26-36-13-17-53-48(36)55-49)50(62)56-69(65,66)41-9-11-44(46(28-41)61(63)64)54-30-34-14-24-67-25-15-34/h4-11,13,17,26-28,34,40,54H,3,12,14-16,18-25,29-33H2,1-2H3,(H,53,55)(H,56,62)
• InChIKey: XAMKMJAZQGCNQF-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 178.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.62
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	3
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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzamide (CID 146663620) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[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(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4CCCN(C5COC5)c5nc6[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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzamide?

The InChIKey is XAMKMJAZQGCNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60ClN9O7S/c1-51(2)16-12-37(43(29-51)35-4-6-38(52)7-5-35)31-57-20-22-58(23-21-57)39-8-10-42(45(27-39)60-19-3-18-59(40-32-68-33-40)49-47(60)26-36-13-17-53-48(36)55-49)50(62)56-69(65,66)41-9-11-44(46(28-41)61(63)64)54-30-34-14-24-67-25-15-34/h4-11,13,17,26-28,34,40,54H,3,12,14-16,18-25,29-33H2,1-2H3,(H,53,55)(H,56,62).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzamide has a molecular weight of 978.62 g/mol, XLogP of 8.61, 13 rotatable bonds, 3 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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[14-(oxetan-3-yl)-2,4,10,14-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzamide is sourced from PubChem (CID 146663620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).