bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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

C112H150ClN31O6Y — CID 161464086

About bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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 161464086) has the molecular formula C112H150ClN31O6Y and a molecular weight of 2151.00 g/mol. Its IUPAC name is bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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: 161464086
• Molecular Formula: C112H150ClN31O6Y
• Molecular Weight: 2151.00 g/mol
• Exact Mass: 2149.11
• IUPAC Name: bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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: CCO.CCO.C[C@H]1C(=O)N(Cc2ccccc2)[C@]12CCNC2=O.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(Cc2ccccc2)[C@]12CCNC2.C[C@H]1CN(Cc2ccccc2)[C@]12CCNC2.C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN[C@]12CCNC2.Cc1cc(C)n(CCC#N)n1.Clc1ncnc2[nH]ccc12.[Y]
• InChI: InChI=1S/2C16H18N6O.C14H16N2O2.2C14H20N2.C13H17N5.C8H11N3.C7H14N2.C6H4ClN3.2C2H6O.Y/c2*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;1-10-12(17)16(9-11-5-3-2-4-6-11)14(10)7-8-15-13(14)18;2*1-12-9-16(14(12)7-8-15-11-14)10-13-5-3-2-4-6-13;1-9-6-17-13(9)3-5-18(7-13)12-10-2-4-14-11(10)15-8-16-12;1-7-6-8(2)11(10-7)5-3-4-9;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*3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);2-6,10H,7-9H2,1H3,(H,15,18);2*2-6,12,15H,7-11H2,1H3;2,4,8-9,17H,3,5-7H2,1H3,(H,14,15,16);6H,3,5H2,1-2H3;6,8-9H,2-5H2,1H3;1-3H,(H,8,9,10);2*3H,2H2,1H3;/t2*11-,16-;10-,14+;2*12-,14-;9-,13-;;6-,7-;;;;/m000000.0..../s1
• InChIKey: WCESXUZIRMJZFO-NYEJUJGYSA-N
• XLogP: 11.39
• TPSA: 462.31 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2151.00
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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 161464086) is bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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 CCO.CCO.C[C@H]1C(=O)N(Cc2ccccc2)[C@]12CCNC2=O.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(Cc2ccccc2)[C@]12CCNC2.C[C@H]1CN(Cc2ccccc2)[C@]12CCNC2.C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN[C@]12CCNC2.Cc1cc(C)n(CCC#N)n1.Clc1ncnc2[nH]ccc12.[Y].

What is the InChIKey of bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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 WCESXUZIRMJZFO-NYEJUJGYSA-N. The full InChI is InChI=1S/2C16H18N6O.C14H16N2O2.2C14H20N2.C13H17N5.C8H11N3.C7H14N2.C6H4ClN3.2C2H6O.Y/c2*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;1-10-12(17)16(9-11-5-3-2-4-6-11)14(10)7-8-15-13(14)18;2*1-12-9-16(14(12)7-8-15-11-14)10-13-5-3-2-4-6-13;1-9-6-17-13(9)3-5-18(7-13)12-10-2-4-14-11(10)15-8-16-12;1-7-6-8(2)11(10-7)5-3-4-9;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*3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);2-6,10H,7-9H2,1H3,(H,15,18);2*2-6,12,15H,7-11H2,1H3;2,4,8-9,17H,3,5-7H2,1H3,(H,14,15,16);6H,3,5H2,1-2H3;6,8-9H,2-5H2,1H3;1-3H,(H,8,9,10);2*3H,2H2,1H3;/t2*11-,16-;10-,14+;2*12-,14-;9-,13-;;6-,7-;;;;/m000000.0..../s1.

What are the key properties of bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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 2151.00 g/mol, XLogP of 11.39, 13 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;(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;bis(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 161464086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).