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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

C114H146Cl3N19O23 — CID 161202107

IUPACbis(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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESC.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.Cc1cn(C(=O)N2CCN(Cc3cccc(C)c3N3CCOCC3)CC2)nc1C(=O)O
InChIInChI=1S/2C23H28ClN3O5.C23H28N4O5.C22H29ClN4O4.C22H29N5O4.CH4/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;1-16-4-3-5-18(20(16)25-10-12-31-13-11-25)15-24-6-8-26(9-7-24)22(30)27-14-17(2)19(23-27)21(28)29;/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;3-5,14H,6-13,15H2,1-2H3,(H,28,29);1H4/t2*15-,16+,17?;;15-;;/m...0../s1
InChIKeyUVCQUDGJLGBVML-NZWDXHLDSA-N
MW2256.89 g/mol
LogP14.82
Rot. Bonds27

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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 161202107) has the molecular formula C114H146Cl3N19O23 and a molecular weight of 2256.89 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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Namebis(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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID161202107
Molecular FormulaC114H146Cl3N19O23
Molecular Weight2256.89 g/mol
Exact Mass2253.99
IUPAC Namebis(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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESC.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.Cc1cn(C(=O)N2CCN(Cc3cccc(C)c3N3CCOCC3)CC2)nc1C(=O)O
InChIInChI=1S/2C23H28ClN3O5.C23H28N4O5.C22H29ClN4O4.C22H29N5O4.CH4/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;1-16-4-3-5-18(20(16)25-10-12-31-13-11-25)15-24-6-8-26(9-7-24)22(30)27-14-17(2)19(23-27)21(28)29;/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;3-5,14H,6-13,15H2,1-2H3,(H,28,29);1H4/t2*15-,16+,17?;;15-;;/m...0../s1
InChIKeyUVCQUDGJLGBVML-NZWDXHLDSA-N
XLogP14.82
TPSA471.79 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds27
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002256.89
LogP ≤ 514.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Analyze 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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid with MolForge

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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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (CID 161202107) 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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.
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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is C.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.Cc1cn(C(=O)N2CCN(Cc3cccc(C)c3N3CCOCC3)CC2)nc1C(=O)O.
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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is UVCQUDGJLGBVML-NZWDXHLDSA-N. The full InChI is InChI=1S/2C23H28ClN3O5.C23H28N4O5.C22H29ClN4O4.C22H29N5O4.CH4/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;1-16-4-3-5-18(20(16)25-10-12-31-13-11-25)15-24-6-8-26(9-7-24)22(30)27-14-17(2)19(23-27)21(28)29;/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;3-5,14H,6-13,15H2,1-2H3,(H,28,29);1H4/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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 2256.89 g/mol, XLogP of 14.82, 27 rotatable bonds, 5 hydrogen bond donors, and 35 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;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 161202107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).