4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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

C50H56ClN11O6S — CID 146404262

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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 146404262) has the molecular formula C50H56ClN11O6S and a molecular weight of 974.59 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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: 146404262
• Molecular Formula: C50H56ClN11O6S
• Molecular Weight: 974.59 g/mol
• Exact Mass: 973.38
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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(NCCN5CCn6ccnc6C5)c([N+](=O)[O-])c4)c(N4CCCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C50H56ClN11O6S/c1-50(2)14-12-36(41(31-50)34-4-6-37(51)7-5-34)32-58-21-24-59(25-22-58)38-8-10-40(43(29-38)61-18-3-27-68-49-45(61)28-35-13-15-54-47(35)55-49)48(63)56-69(66,67)39-9-11-42(44(30-39)62(64)65)52-16-19-57-23-26-60-20-17-53-46(60)33-57/h4-11,13,15,17,20,28-30,52H,3,12,14,16,18-19,21-27,31-33H2,1-2H3,(H,54,55)(H,56,63)
• InChIKey: XQVAVBXOKLBMSV-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 187.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.59
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
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-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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 146404262) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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(NCCN5CCn6ccnc6C5)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-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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 XQVAVBXOKLBMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56ClN11O6S/c1-50(2)14-12-36(41(31-50)34-4-6-37(51)7-5-34)32-58-21-24-59(25-22-58)38-8-10-40(43(29-38)61-18-3-27-68-49-45(61)28-35-13-15-54-47(35)55-49)48(63)56-69(66,67)39-9-11-42(44(30-39)62(64)65)52-16-19-57-23-26-60-20-17-53-46(60)33-57/h4-11,13,15,17,20,28-30,52H,3,12,14,16,18-19,21-27,31-33H2,1-2H3,(H,54,55)(H,56,63).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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 974.59 g/mol, XLogP of 8.07, 13 rotatable bonds, 3 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-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-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 146404262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).