8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C25H24N6O — CID 156557935

IUPAC8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1c1cncc2ccccc12
InChIInChI=1S/C25H24N6O/c1-16-15-31(23-13-27-12-18-6-4-5-7-20(18)23)17(2)14-30(16)22-10-24(32)29(3)21-9-8-19(11-26)28-25(21)22/h4-10,12-13,16-17H,14-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyZOWTYHPXNRWVHK-DLBZAZTESA-N
MW424.51 g/mol
LogP3.46
Rot. Bonds2

About 8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 156557935) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID156557935
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1c1cncc2ccccc12
InChIInChI=1S/C25H24N6O/c1-16-15-31(23-13-27-12-18-6-4-5-7-20(18)23)17(2)14-30(16)22-10-24(32)29(3)21-9-8-19(11-26)28-25(21)22/h4-10,12-13,16-17H,14-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyZOWTYHPXNRWVHK-DLBZAZTESA-N
XLogP3.46
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 156557935) is 8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1c1cncc2ccccc12.
What is the InChIKey of 8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is ZOWTYHPXNRWVHK-DLBZAZTESA-N. The full InChI is InChI=1S/C25H24N6O/c1-16-15-31(23-13-27-12-18-6-4-5-7-20(18)23)17(2)14-30(16)22-10-24(32)29(3)21-9-8-19(11-26)28-25(21)22/h4-10,12-13,16-17H,14-15H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of 8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 424.51 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 156557935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).