8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C25H26N6O — CID 146529826

IUPAC8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCc1cc(C)cc(CN2CCN(c3c(C#N)c(=O)n(C)c4ccc(C#N)nc34)C[C@H]2C)c1
InChIInChI=1S/C25H26N6O/c1-16-9-17(2)11-19(10-16)15-30-7-8-31(14-18(30)3)24-21(13-27)25(32)29(4)22-6-5-20(12-26)28-23(22)24/h5-6,9-11,18H,7-8,14-15H2,1-4H3/t18-/m1/s1
InChIKeyQUAZDSHOSFCRBC-GOSISDBHSA-N
MW426.52 g/mol
LogP3.00
Rot. Bonds3

About 8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 146529826) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID146529826
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCc1cc(C)cc(CN2CCN(c3c(C#N)c(=O)n(C)c4ccc(C#N)nc34)C[C@H]2C)c1
InChIInChI=1S/C25H26N6O/c1-16-9-17(2)11-19(10-16)15-30-7-8-31(14-18(30)3)24-21(13-27)25(32)29(4)22-6-5-20(12-26)28-23(22)24/h5-6,9-11,18H,7-8,14-15H2,1-4H3/t18-/m1/s1
InChIKeyQUAZDSHOSFCRBC-GOSISDBHSA-N
XLogP3.00
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(3R)-4-[(4-tert-butylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466226
5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466046
8-[(3R)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146530560
8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466189
8-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 151612324
8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 171904345
8-[(3R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466256
5-methyl-8-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 151107343
8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466697
4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide
CID 156754807
4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid
CID 146466649
8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146529490

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 146529826) is 8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.
What is the SMILES notation for 8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is Cc1cc(C)cc(CN2CCN(c3c(C#N)c(=O)n(C)c4ccc(C#N)nc34)C[C@H]2C)c1.
What is the InChIKey of 8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is QUAZDSHOSFCRBC-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26N6O/c1-16-9-17(2)11-19(10-16)15-30-7-8-31(14-18(30)3)24-21(13-27)25(32)29(4)22-6-5-20(12-26)28-23(22)24/h5-6,9-11,18H,7-8,14-15H2,1-4H3/t18-/m1/s1.
What are the key properties of 8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 426.52 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 146529826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).