Bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium
C139H198ClN35O10Y — CID 158589092
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium
SMILESC.C.C.C.C.C.C.C.C.CCO.CCO.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCN(Cc1ccccc1)C2.C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCN(Cc1ccccc1)C2.C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN[C@]12CCNC2.Cc1cc(C)n(C(=O)CC#N)n1.Clc1ncnc2[nH]ccc12.[Y]
InChIInChI=1S/2C22H26N2O2.3C16H18N6O.C13H17N5.C8H9N3O.C7H14N2.C6H4ClN3.2C2H6O.9CH4.Y/c2*1-18-14-24(21(25)26-16-20-10-6-3-7-11-20)22(18)12-13-23(17-22)15-19-8-4-2-5-9-19;3*1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15;1-9-6-17-13(9)3-5-18(7-13)12-10-2-4-14-11(10)15-8-16-12;1-6-5-7(2)11(10-6)8(12)3-4-9;1-6-4-9-7(6)2-3-8-5-7;7-5-4-1-2-8-6(4)10-3-9-5;2*1-2-3;;;;;;;;;;/h2*2-11,18H,12-17H2,1H3;3*3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);2,4,8-9,17H,3,5-7H2,1H3,(H,14,15,16);5H,3H2,1-2H3;6,8-9H,2-5H2,1H3;1-3H,(H,8,9,10);2*3H,2H2,1H3;9*1H4;/t2*18-,22-;3*11-,16-;9-,13-;;6-,7-;;;;;;;;;;;;;/m000000.0............./s1
InChIKeyHUFFTTTZRNYRHT-AHLNTUOJSA-N
MW2643.71 g/mol
LogP21.22
Rot. Bonds16
About Bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium
Bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium (PubChem CID 158589092) has the molecular formula C139H198ClN35O10Y and a molecular weight of 2643.71 g/mol. Its IUPAC name is bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium.
Molecular Properties
| Compound Name | Bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium |
|---|---|
| PubChem CID | 158589092 |
| Molecular Formula | C139H198ClN35O10Y |
| Molecular Weight | 2643.71 g/mol |
| Exact Mass | 2641.48 |
| IUPAC Name | bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium |
| SMILES | C.C.C.C.C.C.C.C.C.CCO.CCO.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCN(Cc1ccccc1)C2.C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCN(Cc1ccccc1)C2.C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN[C@]12CCNC2.Cc1cc(C)n(C(=O)CC#N)n1.Clc1ncnc2[nH]ccc12.[Y] |
| InChI | InChI=1S/2C22H26N2O2.3C16H18N6O.C13H17N5.C8H9N3O.C7H14N2.C6H4ClN3.2C2H6O.9CH4.Y/c2*1-18-14-24(21(25)26-16-20-10-6-3-7-11-20)22(18)12-13-23(17-22)15-19-8-4-2-5-9-19;3*1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15;1-9-6-17-13(9)3-5-18(7-13)12-10-2-4-14-11(10)15-8-16-12;1-6-5-7(2)11(10-6)8(12)3-4-9;1-6-4-9-7(6)2-3-8-5-7;7-5-4-1-2-8-6(4)10-3-9-5;2*1-2-3;;;;;;;;;;/h2*2-11,18H,12-17H2,1H3;3*3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);2,4,8-9,17H,3,5-7H2,1H3,(H,14,15,16);5H,3H2,1-2H3;6,8-9H,2-5H2,1H3;1-3H,(H,8,9,10);2*3H,2H2,1H3;9*1H4;/t2*18-,22-;3*11-,16-;9-,13-;;6-,7-;;;;;;;;;;;;;/m000000.0............./s1 |
| InChIKey | HUFFTTTZRNYRHT-AHLNTUOJSA-N |
| XLogP | 21.22 |
| TPSA | 553.90 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 186 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2643.71 |
| LogP ≤ 5 | 21.22 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 35 |
Frequently Asked Questions
What is the IUPAC name of Bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium?
The IUPAC name of Bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium (CID 158589092) is bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium.
What is the SMILES notation for Bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium?
The canonical SMILES for Bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium is C.C.C.C.C.C.C.C.C.CCO.CCO.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCN(Cc1ccccc1)C2.C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCN(Cc1ccccc1)C2.C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN[C@]12CCNC2.Cc1cc(C)n(C(=O)CC#N)n1.Clc1ncnc2[nH]ccc12.[Y].
What is the InChIKey of Bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium?
The InChIKey is HUFFTTTZRNYRHT-AHLNTUOJSA-N. The full InChI is InChI=1S/2C22H26N2O2.3C16H18N6O.C13H17N5.C8H9N3O.C7H14N2.C6H4ClN3.2C2H6O.9CH4.Y/c2*1-18-14-24(21(25)26-16-20-10-6-3-7-11-20)22(18)12-13-23(17-22)15-19-8-4-2-5-9-19;3*1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15;1-9-6-17-13(9)3-5-18(7-13)12-10-2-4-14-11(10)15-8-16-12;1-6-5-7(2)11(10-6)8(12)3-4-9;1-6-4-9-7(6)2-3-8-5-7;7-5-4-1-2-8-6(4)10-3-9-5;2*1-2-3;;;;;;;;;;/h2*2-11,18H,12-17H2,1H3;3*3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);2,4,8-9,17H,3,5-7H2,1H3,(H,14,15,16);5H,3H2,1-2H3;6,8-9H,2-5H2,1H3;1-3H,(H,8,9,10);2*3H,2H2,1H3;9*1H4;/t2*18-,22-;3*11-,16-;9-,13-;;6-,7-;;;;;;;;;;;;;/m000000.0............./s1.
What are the key properties of Bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium?
Bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium has a molecular weight of 2643.71 g/mol, XLogP of 21.22, 16 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium is sourced from PubChem (CID 158589092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158589092 — identifiers, structure, computed properties (public domain)
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