bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone

C91H113Cl3N14O19 — CID 163835799

About bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone

bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163835799) has the molecular formula C91H113Cl3N14O19 and a molecular weight of 1813.34 g/mol. Its IUPAC name is bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone
• PubChem CID: 163835799
• Molecular Formula: C91H113Cl3N14O19
• Molecular Weight: 1813.34 g/mol
• Exact Mass: 1810.74
• IUPAC Name: bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone
• SMILES: CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(C4(C(=O)O)CCOCC4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(OCC(C)(C)O)c4Cl)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(OCC(C)(C)O)c4Cl)C[C@H]3C2)n1
• InChI: InChI=1S/2C23H28ClN3O5.C23H28N4O5.C22H29ClN4O4/c2*1-14(28)18-7-8-27(25-18)22(29)26-11-15-9-17(10-16(15)12-26)32-20-6-4-5-19(21(20)24)31-13-23(2,3)30;1-17(28)20-5-8-27(24-20)22(31)26-11-9-25(10-12-26)16-18-3-2-4-19(15-18)23(21(29)30)6-13-32-14-7-23;1-15-12-25(10-11-26(15)21(29)27-9-8-18(24-27)16(2)28)13-17-6-5-7-19(20(17)23)31-14-22(3,4)30/h2*4-8,15-17,30H,9-13H2,1-3H3;2-5,8,15H,6-7,9-14,16H2,1H3,(H,29,30);5-9,15,30H,10-14H2,1-4H3/t2*15-,16+,17?;;15-/m...0/s1
• InChIKey: OHQICEMODXALTM-PVDKRHRWSA-N
• XLogP: 12.36
• TPSA: 380.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.34
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone?

The IUPAC name of bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone (CID 163835799) is bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone.

What is the SMILES notation for bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone?

The canonical SMILES for bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(C4(C(=O)O)CCOCC4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(OCC(C)(C)O)c4Cl)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(OCC(C)(C)O)c4Cl)C[C@H]3C2)n1.

What is the InChIKey of bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone?

The InChIKey is OHQICEMODXALTM-PVDKRHRWSA-N. The full InChI is InChI=1S/2C23H28ClN3O5.C23H28N4O5.C22H29ClN4O4/c2*1-14(28)18-7-8-27(25-18)22(29)26-11-15-9-17(10-16(15)12-26)32-20-6-4-5-19(21(20)24)31-13-23(2,3)30;1-17(28)20-5-8-27(24-20)22(31)26-11-9-25(10-12-26)16-18-3-2-4-19(15-18)23(21(29)30)6-13-32-14-7-23;1-15-12-25(10-11-26(15)21(29)27-9-8-18(24-27)16(2)28)13-17-6-5-7-19(20(17)23)31-14-22(3,4)30/h2*4-8,15-17,30H,9-13H2,1-3H3;2-5,8,15H,6-7,9-14,16H2,1H3,(H,29,30);5-9,15,30H,10-14H2,1-4H3/t2*15-,16+,17?;;15-/m...0/s1.

What are the key properties of bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone?

bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 1813.34 g/mol, XLogP of 12.36, 23 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 163835799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).