2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide)
C181H178F2N30O20S — CID 158855280
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide)
SMILESCC1(C)C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2cc(F)cc(F)c2)CN1S(C)(=O)=O.CC1C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2ccccc2)CN1C.CC1C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2ccccc2)CN1C.CC1C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2ccccc2)CN1C.CC1C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2ccccc2)CN1C.CN1CC(c2ccccc2)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(=O)C1Cc1ccccc1
InChIInChI=1S/C35H33N5O3.C30H29F2N5O5S.4C29H29N5O3/c1-39-21-30(24-11-6-3-7-12-24)40(33(42)29(39)17-23-9-4-2-5-10-23)22-31(41)37-27-15-14-25-19-35(20-26(25)18-27)28-13-8-16-36-32(28)38-34(35)43;1-29(2)28(40)36(24(15-37(29)43(3,41)42)18-9-20(31)12-21(32)10-18)16-25(38)34-22-7-6-17-13-30(14-19(17)11-22)23-5-4-8-33-26(23)35-27(30)39;4*1-18-27(36)34(24(16-33(18)2)19-7-4-3-5-8-19)17-25(35)31-22-11-10-20-14-29(15-21(20)13-22)23-9-6-12-30-26(23)32-28(29)37/h2-16,18,29-30H,17,19-22H2,1H3,(H,37,41)(H,36,38,43);4-12,24H,13-16H2,1-3H3,(H,34,38)(H,33,35,39);4*3-13,18,24H,14-17H2,1-2H3,(H,31,35)(H,30,32,37)
InChIKeyIZYWHSJHWQUDIL-UHFFFAOYSA-N
MW3163.67 g/mol
LogP18.70
Rot. Bonds27
About 2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide)
2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide) (PubChem CID 158855280) has the molecular formula C181H178F2N30O20S and a molecular weight of 3163.67 g/mol. Its IUPAC name is 2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide).
Molecular Properties
| Compound Name | 2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide) |
|---|---|
| PubChem CID | 158855280 |
| Molecular Formula | C181H178F2N30O20S |
| Molecular Weight | 3163.67 g/mol |
| Exact Mass | 3161.35 |
| IUPAC Name | 2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide) |
| SMILES | CC1(C)C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2cc(F)cc(F)c2)CN1S(C)(=O)=O.CC1C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2ccccc2)CN1C.CC1C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2ccccc2)CN1C.CC1C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2ccccc2)CN1C.CC1C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2ccccc2)CN1C.CN1CC(c2ccccc2)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(=O)C1Cc1ccccc1 |
| InChI | InChI=1S/C35H33N5O3.C30H29F2N5O5S.4C29H29N5O3/c1-39-21-30(24-11-6-3-7-12-24)40(33(42)29(39)17-23-9-4-2-5-10-23)22-31(41)37-27-15-14-25-19-35(20-26(25)18-27)28-13-8-16-36-32(28)38-34(35)43;1-29(2)28(40)36(24(15-37(29)43(3,41)42)18-9-20(31)12-21(32)10-18)16-25(38)34-22-7-6-17-13-30(14-19(17)11-22)23-5-4-8-33-26(23)35-27(30)39;4*1-18-27(36)34(24(16-33(18)2)19-7-4-3-5-8-19)17-25(35)31-22-11-10-20-14-29(15-21(20)13-22)23-9-6-12-30-26(23)32-28(29)37/h2-16,18,29-30H,17,19-22H2,1H3,(H,37,41)(H,36,38,43);4-12,24H,13-16H2,1-3H3,(H,34,38)(H,33,35,39);4*3-13,18,24H,14-17H2,1-2H3,(H,31,35)(H,30,32,37) |
| InChIKey | IZYWHSJHWQUDIL-UHFFFAOYSA-N |
| XLogP | 18.70 |
| TPSA | 601.98 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 234 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3163.67 |
| LogP ≤ 5 | 18.70 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 31 |
Frequently Asked Questions
What is the IUPAC name of 2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide)?
The IUPAC name of 2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide) (CID 158855280) is 2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide).
What is the SMILES notation for 2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide)?
The canonical SMILES for 2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide) is CC1(C)C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2cc(F)cc(F)c2)CN1S(C)(=O)=O.CC1C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2ccccc2)CN1C.CC1C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2ccccc2)CN1C.CC1C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2ccccc2)CN1C.CC1C(=O)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(c2ccccc2)CN1C.CN1CC(c2ccccc2)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(=O)C1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide)?
The InChIKey is IZYWHSJHWQUDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O3.C30H29F2N5O5S.4C29H29N5O3/c1-39-21-30(24-11-6-3-7-12-24)40(33(42)29(39)17-23-9-4-2-5-10-23)22-31(41)37-27-15-14-25-19-35(20-26(25)18-27)28-13-8-16-36-32(28)38-34(35)43;1-29(2)28(40)36(24(15-37(29)43(3,41)42)18-9-20(31)12-21(32)10-18)16-25(38)34-22-7-6-17-13-30(14-19(17)11-22)23-5-4-8-33-26(23)35-27(30)39;4*1-18-27(36)34(24(16-33(18)2)19-7-4-3-5-8-19)17-25(35)31-22-11-10-20-14-29(15-21(20)13-22)23-9-6-12-30-26(23)32-28(29)37/h2-16,18,29-30H,17,19-22H2,1H3,(H,37,41)(H,36,38,43);4-12,24H,13-16H2,1-3H3,(H,34,38)(H,33,35,39);4*3-13,18,24H,14-17H2,1-2H3,(H,31,35)(H,30,32,37).
What are the key properties of 2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide)?
2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide) has a molecular weight of 3163.67 g/mol, XLogP of 18.70, 27 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-methyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;2-[6-(3,5-difluorophenyl)-3,3-dimethyl-4-methylsulfonyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide;tetrakis(2-(3,4-dimethyl-2-oxo-6-phenylpiperazin-1-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide) is sourced from PubChem (CID 158855280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158855280 — identifiers, structure, computed properties (public domain)
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