5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane

C40H47N7O5 — CID 157445092

About 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane

5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane (PubChem CID 157445092) has the molecular formula C40H47N7O5 and a molecular weight of 705.86 g/mol. Its IUPAC name is 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane.

Molecular Properties

• Compound Name: 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane
• PubChem CID: 157445092
• Molecular Formula: C40H47N7O5
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.36
• IUPAC Name: 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane
• SMILES: C.CCC(=O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.CN.N#CC1=C(N2CCC3(CC2)CC3)c2cc(C(=O)O)ncc2CC1=O
• InChI: InChI=1S/C20H21N3O2.C18H17N3O3.CH5N.CH4/c1-2-17(24)16-10-14-13(12-22-16)9-18(25)15(11-21)19(14)23-7-5-20(3-4-20)6-8-23;19-9-13-15(22)7-11-10-20-14(17(23)24)8-12(11)16(13)21-5-3-18(1-2-18)4-6-21;1-2;/h10,12H,2-9H2,1H3;8,10H,1-7H2,(H,23,24);2H2,1H3;1H4
• InChIKey: BSCYAFPWPDMULP-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 194.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane?

The IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane (CID 157445092) is 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane.

What is the SMILES notation for 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane?

The canonical SMILES for 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane is C.CCC(=O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.CN.N#CC1=C(N2CCC3(CC2)CC3)c2cc(C(=O)O)ncc2CC1=O.

What is the InChIKey of 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane?

The InChIKey is BSCYAFPWPDMULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.C18H17N3O3.CH5N.CH4/c1-2-17(24)16-10-14-13(12-22-16)9-18(25)15(11-21)19(14)23-7-5-20(3-4-20)6-8-23;19-9-13-15(22)7-11-10-20-14(17(23)24)8-12(11)16(13)21-5-3-18(1-2-18)4-6-21;1-2;/h10,12H,2-9H2,1H3;8,10H,1-7H2,(H,23,24);2H2,1H3;1H4.

What are the key properties of 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane?

5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane has a molecular weight of 705.86 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 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)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane is sourced from PubChem (CID 157445092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).