3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide

C71H80ClF3N10O7S3 — CID 172546626

About 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide

3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide (PubChem CID 172546626) has the molecular formula C71H80ClF3N10O7S3 and a molecular weight of 1374.13 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide
• PubChem CID: 172546626
• Molecular Formula: C71H80ClF3N10O7S3
• Molecular Weight: 1374.13 g/mol
• Exact Mass: 1372.50
• IUPAC Name: 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN3c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(CN7CCN(c8ccc9c(c8)c8cccnc8n9C8CCC(=O)NC8=O)CC7)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4CCC3C2)C1
• InChI: InChI=1S/C71H80ClF3N10O7S3/c1-70(2)28-24-58(48-10-14-52(72)15-11-48)51(42-70)44-82-35-38-84-55(45-82)16-12-49-39-50(13-20-62(49)84)68(87)79-95(91,92)57-18-19-61(65(41-57)94(89,90)71(73,74)75)77-53(46-93-56-7-4-3-5-8-56)27-32-80-30-25-47(26-31-80)43-81-33-36-83(37-34-81)54-17-21-63-60(40-54)59-9-6-29-76-67(59)85(63)64-22-23-66(86)78-69(64)88/h3-11,13-15,17-21,29,39-41,47,53,55,64,77H,12,16,22-28,30-38,42-46H2,1-2H3,(H,79,87)(H,78,86,88)/t53-,55?,64?/m1/s1
• InChIKey: DIBZFJIIJMZELE-KIPJTWCTSA-N
• XLogP: 11.83
• TPSA: 189.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.13
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

The IUPAC name of 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide (CID 172546626) is 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide.

What is the SMILES notation for 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

The canonical SMILES for 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN3c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(CN7CCN(c8ccc9c(c8)c8cccnc8n9C8CCC(=O)NC8=O)CC7)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4CCC3C2)C1.

What is the InChIKey of 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

The InChIKey is DIBZFJIIJMZELE-KIPJTWCTSA-N. The full InChI is InChI=1S/C71H80ClF3N10O7S3/c1-70(2)28-24-58(48-10-14-52(72)15-11-48)51(42-70)44-82-35-38-84-55(45-82)16-12-49-39-50(13-20-62(49)84)68(87)79-95(91,92)57-18-19-61(65(41-57)94(89,90)71(73,74)75)77-53(46-93-56-7-4-3-5-8-56)27-32-80-30-25-47(26-31-80)43-81-33-36-83(37-34-81)54-17-21-63-60(40-54)59-9-6-29-76-67(59)85(63)64-22-23-66(86)78-69(64)88/h3-11,13-15,17-21,29,39-41,47,53,55,64,77H,12,16,22-28,30-38,42-46H2,1-2H3,(H,79,87)(H,78,86,88)/t53-,55?,64?/m1/s1.

What are the key properties of 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide has a molecular weight of 1374.13 g/mol, XLogP of 11.83, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide is sourced from PubChem (CID 172546626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).