1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone

C133H174Cl5N23O24 — CID 158181639

IUPAC1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCC(N(Cc3cccc(C)c3)CC(C)(C)O)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)C[C@@H]2C)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(OCc4cccc(OCC(C)(C)O)c4Cl)C[C@H]3C2)n1
InChIInChI=1S/C24H30ClN3O5.C23H32N4O3.2C22H29ClN4O4.2C21H27ClN4O4/c1-15(29)20-7-8-28(26-20)23(30)27-11-17-9-19(10-18(17)12-27)32-13-16-5-4-6-21(22(16)25)33-14-24(2,3)31;1-17-6-5-7-19(14-17)15-26(16-23(3,4)30)20-8-11-25(12-9-20)22(29)27-13-10-21(24-27)18(2)28;2*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;2*1-15(27)17-7-8-26(23-17)20(28)25-11-9-24(10-12-25)13-16-5-4-6-18(19(16)22)30-14-21(2,3)29/h4-8,17-19,31H,9-14H2,1-3H3;5-7,10,13-14,20,30H,8-9,11-12,15-16H2,1-4H3;2*5-9,15,30H,10-14H2,1-4H3;2*4-8,29H,9-14H2,1-3H3/t17-,18+,19?;;2*15-;;/m..00../s1
InChIKeyFYQXHFXYVGZCCY-FDRLDLLVSA-N
MW2656.26 g/mol
LogP18.36
Rot. Bonds37

About 1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone

1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 158181639) has the molecular formula C133H174Cl5N23O24 and a molecular weight of 2656.26 g/mol. Its IUPAC name is 1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
PubChem CID158181639
Molecular FormulaC133H174Cl5N23O24
Molecular Weight2656.26 g/mol
Exact Mass2652.15
IUPAC Name1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCC(N(Cc3cccc(C)c3)CC(C)(C)O)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)C[C@@H]2C)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(OCc4cccc(OCC(C)(C)O)c4Cl)C[C@H]3C2)n1
InChIInChI=1S/C24H30ClN3O5.C23H32N4O3.2C22H29ClN4O4.2C21H27ClN4O4/c1-15(29)20-7-8-28(26-20)23(30)27-11-17-9-19(10-18(17)12-27)32-13-16-5-4-6-21(22(16)25)33-14-24(2,3)31;1-17-6-5-7-19(14-17)15-26(16-23(3,4)30)20-8-11-25(12-9-20)22(29)27-13-10-21(24-27)18(2)28;2*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;2*1-15(27)17-7-8-26(23-17)20(28)25-11-9-24(10-12-25)13-16-5-4-6-18(19(16)22)30-14-21(2,3)29/h4-8,17-19,31H,9-14H2,1-3H3;5-7,10,13-14,20,30H,8-9,11-12,15-16H2,1-4H3;2*5-9,15,30H,10-14H2,1-4H3;2*4-8,29H,9-14H2,1-3H3/t17-,18+,19?;;2*15-;;/m..00../s1
InChIKeyFYQXHFXYVGZCCY-FDRLDLLVSA-N
XLogP18.36
TPSA524.16 Ų
H-Bond Donors6
H-Bond Acceptors41
Rotatable Bonds37
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002656.26
LogP ≤ 518.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1041

Analyze 1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone (CID 158181639) is 1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC(N(Cc3cccc(C)c3)CC(C)(C)O)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)C[C@@H]2C)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(OCc4cccc(OCC(C)(C)O)c4Cl)C[C@H]3C2)n1.
What is the InChIKey of 1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is FYQXHFXYVGZCCY-FDRLDLLVSA-N. The full InChI is InChI=1S/C24H30ClN3O5.C23H32N4O3.2C22H29ClN4O4.2C21H27ClN4O4/c1-15(29)20-7-8-28(26-20)23(30)27-11-17-9-19(10-18(17)12-27)32-13-16-5-4-6-21(22(16)25)33-14-24(2,3)31;1-17-6-5-7-19(14-17)15-26(16-23(3,4)30)20-8-11-25(12-9-20)22(29)27-13-10-21(24-27)18(2)28;2*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;2*1-15(27)17-7-8-26(23-17)20(28)25-11-9-24(10-12-25)13-16-5-4-6-18(19(16)22)30-14-21(2,3)29/h4-8,17-19,31H,9-14H2,1-3H3;5-7,10,13-14,20,30H,8-9,11-12,15-16H2,1-4H3;2*5-9,15,30H,10-14H2,1-4H3;2*4-8,29H,9-14H2,1-3H3/t17-,18+,19?;;2*15-;;/m..00../s1.
What are the key properties of 1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?
1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 2656.26 g/mol, XLogP of 18.36, 37 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3aR,6aS)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 158181639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).