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

C113H136ClN33O4Y — CID 160532614

About bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-8-one);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;3,5-dimethyl-2H-pyrrole;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]octan-8-one);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;3,5-dimethyl-2H-pyrrole;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 160532614) has the molecular formula C113H136ClN33O4Y and a molecular weight of 2144.92 g/mol. Its IUPAC name is bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-8-one);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;3,5-dimethyl-2H-pyrrole;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]octan-8-one);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;3,5-dimethyl-2H-pyrrole;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: 160532614
• Molecular Formula: C113H136ClN33O4Y
• Molecular Weight: 2144.92 g/mol
• Exact Mass: 2143.02
• IUPAC Name: bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-8-one);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;3,5-dimethyl-2H-pyrrole;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: CC1=CC(C)=NC1.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@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(Cc2ccccc2)[C@]12CCNC2=O.C[C@H]1CN(Cc2ccccc2)[C@]12CCNC2=O.C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2.Cc1cc(C)n(CCC#N)n1.Clc1ncnc2[nH]ccc12.[Y]
• InChI: InChI=1S/C20H23N5.2C16H18N6O.2C14H18N2O.C13H17N5.C8H11N3.C6H4ClN3.C6H9N.Y/c1-15-11-25(12-16-5-3-2-4-6-16)20(15)8-10-24(13-20)19-17-7-9-21-18(17)22-14-23-19;2*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;2*1-11-9-16(10-12-5-3-2-4-6-12)14(11)7-8-15-13(14)17;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;7-5-4-1-2-8-6(4)10-3-9-5;1-5-3-6(2)7-4-5;/h2-7,9,14-15H,8,10-13H2,1H3,(H,21,22,23);2*3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);2*2-6,11H,7-10H2,1H3,(H,15,17);2,4,8-9,17H,3,5-7H2,1H3,(H,14,15,16);6H,3,5H2,1-2H3;1-3H,(H,8,9,10);3H,4H2,1-2H3;/t15-,20-;2*11-,16-;2*11-,14+;9-,13-;;;;/m000000..../s1
• InChIKey: QVSYVQTZHZOKHS-JJQXSFDHSA-N
• XLogP: 14.03
• TPSA: 442.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2144.92
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-8-one);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;3,5-dimethyl-2H-pyrrole;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]octan-8-one);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;3,5-dimethyl-2H-pyrrole;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 160532614) is bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-8-one);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;3,5-dimethyl-2H-pyrrole;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]octan-8-one);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;3,5-dimethyl-2H-pyrrole;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]octan-8-one);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;3,5-dimethyl-2H-pyrrole;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 CC1=CC(C)=NC1.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@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(Cc2ccccc2)[C@]12CCNC2=O.C[C@H]1CN(Cc2ccccc2)[C@]12CCNC2=O.C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2.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]octan-8-one);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;3,5-dimethyl-2H-pyrrole;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 QVSYVQTZHZOKHS-JJQXSFDHSA-N. The full InChI is InChI=1S/C20H23N5.2C16H18N6O.2C14H18N2O.C13H17N5.C8H11N3.C6H4ClN3.C6H9N.Y/c1-15-11-25(12-16-5-3-2-4-6-16)20(15)8-10-24(13-20)19-17-7-9-21-18(17)22-14-23-19;2*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;2*1-11-9-16(10-12-5-3-2-4-6-12)14(11)7-8-15-13(14)17;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;7-5-4-1-2-8-6(4)10-3-9-5;1-5-3-6(2)7-4-5;/h2-7,9,14-15H,8,10-13H2,1H3,(H,21,22,23);2*3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);2*2-6,11H,7-10H2,1H3,(H,15,17);2,4,8-9,17H,3,5-7H2,1H3,(H,14,15,16);6H,3,5H2,1-2H3;1-3H,(H,8,9,10);3H,4H2,1-2H3;/t15-,20-;2*11-,16-;2*11-,14+;9-,13-;;;;/m000000..../s1.

What are the key properties of bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-8-one);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;3,5-dimethyl-2H-pyrrole;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]octan-8-one);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;3,5-dimethyl-2H-pyrrole;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 2144.92 g/mol, XLogP of 14.03, 14 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-8-one);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;3,5-dimethyl-2H-pyrrole;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 160532614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).