8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C30H32N6O — CID 175933150

IUPAC8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCc1ccc(C(c2cc(C)ccn2)N2C[C@H](C)N(c3cc(=O)n(C)c4ccc(C#N)nc34)C[C@@H]2C)cc1
InChIInChI=1S/C30H32N6O/c1-19-6-8-23(9-7-19)30(25-14-20(2)12-13-32-25)36-18-21(3)35(17-22(36)4)27-15-28(37)34(5)26-11-10-24(16-31)33-29(26)27/h6-15,21-22,30H,17-18H2,1-5H3/t21-,22-,30?/m0/s1
InChIKeyXQXAZVMGSVFBSG-BROTVIKASA-N
MW492.63 g/mol
LogP4.51
Rot. Bonds4

About 8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 175933150) has the molecular formula C30H32N6O and a molecular weight of 492.63 g/mol. Its IUPAC name is 8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID175933150
Molecular FormulaC30H32N6O
Molecular Weight492.63 g/mol
Exact Mass492.26
IUPAC Name8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCc1ccc(C(c2cc(C)ccn2)N2C[C@H](C)N(c3cc(=O)n(C)c4ccc(C#N)nc34)C[C@@H]2C)cc1
InChIInChI=1S/C30H32N6O/c1-19-6-8-23(9-7-19)30(25-14-20(2)12-13-32-25)36-18-21(3)35(17-22(36)4)27-15-28(37)34(5)26-11-10-24(16-31)33-29(26)27/h6-15,21-22,30H,17-18H2,1-5H3/t21-,22-,30?/m0/s1
InChIKeyXQXAZVMGSVFBSG-BROTVIKASA-N
XLogP4.51
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile with MolForge

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Related Compounds

8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466609
8-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466615
8-[(2R,5R)-4-[bis(4-methylphenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466702
8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529530
8-[4-[bis(4-methylphenyl)methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156529623
8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529775
8-[(2S)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 169079798
4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472552
8-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-thiazol-5-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466327
8-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-(2-methylpyrimidin-4-yl)methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466605
8-[(2S,5R)-4-[(4-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466838
8-[(2S,5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146467078

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 175933150) is 8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is Cc1ccc(C(c2cc(C)ccn2)N2C[C@H](C)N(c3cc(=O)n(C)c4ccc(C#N)nc34)C[C@@H]2C)cc1.
What is the InChIKey of 8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is XQXAZVMGSVFBSG-BROTVIKASA-N. The full InChI is InChI=1S/C30H32N6O/c1-19-6-8-23(9-7-19)30(25-14-20(2)12-13-32-25)36-18-21(3)35(17-22(36)4)27-15-28(37)34(5)26-11-10-24(16-31)33-29(26)27/h6-15,21-22,30H,17-18H2,1-5H3/t21-,22-,30?/m0/s1.
What are the key properties of 8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 492.63 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5S)-2,5-dimethyl-4-[(4-methylphenyl)-(4-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 175933150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).