3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide

C75H90ClF3N10O10S4 — CID 175621613

About 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-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-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-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 175621613) has the molecular formula C75H90ClF3N10O10S4 and a molecular weight of 1512.32 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-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-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-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: 175621613
• Molecular Formula: C75H90ClF3N10O10S4
• Molecular Weight: 1512.32 g/mol
• Exact Mass: 1510.54
• IUPAC Name: 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-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: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC(=O)N2CCN(CC[C@H](CSc3ccccc3)Nc3ccc(S(=O)(=O)NC(=O)c4ccc5c(c4)CCC4CN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CCN54)cc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C75H90ClF3N10O10S4/c1-47(49-13-15-51(16-14-49)68-48(2)80-46-101-68)81-71(94)64-38-58(90)44-89(64)72(95)69(73(3,4)5)83-66(91)40-67(92)87-34-31-85(32-35-87)30-28-56(45-100-59-11-9-8-10-12-59)82-62-25-24-60(39-65(62)102(96,97)75(77,78)79)103(98,99)84-70(93)53-20-26-63-52(37-53)19-23-57-43-86(33-36-88(57)63)42-54-41-74(6,7)29-27-61(54)50-17-21-55(76)22-18-50/h8-18,20-22,24-26,37,39,46-47,56-58,64,69,82,90H,19,23,27-36,38,40-45H2,1-7H3,(H,81,94)(H,83,91)(H,84,93)/t47-,56+,57?,58+,64-,69+/m0/s1
• InChIKey: LFFSIYILTAQHOJ-BNXBOCQSSA-N
• XLogP: 11.15
• TPSA: 251.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.32
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-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-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-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 175621613) is 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-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-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-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-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-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 Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC(=O)N2CCN(CC[C@H](CSc3ccccc3)Nc3ccc(S(=O)(=O)NC(=O)c4ccc5c(c4)CCC4CN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CCN54)cc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)cc1.

What is the InChIKey of 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-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 LFFSIYILTAQHOJ-BNXBOCQSSA-N. The full InChI is InChI=1S/C75H90ClF3N10O10S4/c1-47(49-13-15-51(16-14-49)68-48(2)80-46-101-68)81-71(94)64-38-58(90)44-89(64)72(95)69(73(3,4)5)83-66(91)40-67(92)87-34-31-85(32-35-87)30-28-56(45-100-59-11-9-8-10-12-59)82-62-25-24-60(39-65(62)102(96,97)75(77,78)79)103(98,99)84-70(93)53-20-26-63-52(37-53)19-23-57-43-86(33-36-88(57)63)42-54-41-74(6,7)29-27-61(54)50-17-21-55(76)22-18-50/h8-18,20-22,24-26,37,39,46-47,56-58,64,69,82,90H,19,23,27-36,38,40-45H2,1-7H3,(H,81,94)(H,83,91)(H,84,93)/t47-,56+,57?,58+,64-,69+/m0/s1.

What are the key properties of 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-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-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-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 1512.32 g/mol, XLogP of 11.15, 23 rotatable bonds, 5 hydrogen bond donors, and 17 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-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoyl]piperazin-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 175621613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).