5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate

C44H52N6O5 — CID 159658681

IUPAC5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate
SMILESCC(C)(CO)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2
InChIInChI=1S/C23H27N3O3.C21H25N3O2/c1-4-29-21(28)22(2,3)19-12-16-15(14-25-19)11-18(27)17(13-24)20(16)26-9-7-23(5-6-23)8-10-26;1-20(2,13-25)18-10-15-14(12-23-18)9-17(26)16(11-22)19(15)24-7-5-21(3-4-21)6-8-24/h12,14H,4-11H2,1-3H3;10,12,25H,3-9,13H2,1-2H3
InChIKeyMSMVDLDWECBBIA-UHFFFAOYSA-N
MW744.94 g/mol
LogP5.75
Rot. Bonds7

About 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate

5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate (PubChem CID 159658681) has the molecular formula C44H52N6O5 and a molecular weight of 744.94 g/mol. Its IUPAC name is 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Name5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate
PubChem CID159658681
Molecular FormulaC44H52N6O5
Molecular Weight744.94 g/mol
Exact Mass744.40
IUPAC Name5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate
SMILESCC(C)(CO)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2
InChIInChI=1S/C23H27N3O3.C21H25N3O2/c1-4-29-21(28)22(2,3)19-12-16-15(14-25-19)11-18(27)17(13-24)20(16)26-9-7-23(5-6-23)8-10-26;1-20(2,13-25)18-10-15-14(12-23-18)9-17(26)16(11-22)19(15)24-7-5-21(3-4-21)6-8-24/h12,14H,4-11H2,1-3H3;10,12,25H,3-9,13H2,1-2H3
InChIKeyMSMVDLDWECBBIA-UHFFFAOYSA-N
XLogP5.75
TPSA160.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate?
The IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate (CID 159658681) is 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate.
What is the SMILES notation for 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate?
The canonical SMILES for 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate is CC(C)(CO)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.
What is the InChIKey of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate?
The InChIKey is MSMVDLDWECBBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3.C21H25N3O2/c1-4-29-21(28)22(2,3)19-12-16-15(14-25-19)11-18(27)17(13-24)20(16)26-9-7-23(5-6-23)8-10-26;1-20(2,13-25)18-10-15-14(12-23-18)9-17(26)16(11-22)19(15)24-7-5-21(3-4-21)6-8-24/h12,14H,4-11H2,1-3H3;10,12,25H,3-9,13H2,1-2H3.
What are the key properties of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate?
5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate has a molecular weight of 744.94 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 159658681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).