1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one

C27H25N3O2S — CID 58369030

IUPAC1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one
SMILESCS/C(=C\C(=O)c1ccccc1)Nc1ccc(C)c(-c2cc3cnc(C)cc3n(C)c2=O)c1
InChIInChI=1S/C27H25N3O2S/c1-17-10-11-21(29-26(33-4)15-25(31)19-8-6-5-7-9-19)14-22(17)23-13-20-16-28-18(2)12-24(20)30(3)27(23)32/h5-16,29H,1-4H3/b26-15-
InChIKeyKFVMTSYQZCMMQL-YSMPRRRNSA-N
MW455.58 g/mol
LogP5.72
Rot. Bonds6

About 1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one

1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one (PubChem CID 58369030) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one
PubChem CID58369030
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC Name1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one
SMILESCS/C(=C\C(=O)c1ccccc1)Nc1ccc(C)c(-c2cc3cnc(C)cc3n(C)c2=O)c1
InChIInChI=1S/C27H25N3O2S/c1-17-10-11-21(29-26(33-4)15-25(31)19-8-6-5-7-9-19)14-22(17)23-13-20-16-28-18(2)12-24(20)30(3)27(23)32/h5-16,29H,1-4H3/b26-15-
InChIKeyKFVMTSYQZCMMQL-YSMPRRRNSA-N
XLogP5.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one?
The IUPAC name of 1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one (CID 58369030) is 1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one.
What is the SMILES notation for 1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one?
The canonical SMILES for 1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one is CS/C(=C\C(=O)c1ccccc1)Nc1ccc(C)c(-c2cc3cnc(C)cc3n(C)c2=O)c1.
What is the InChIKey of 1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one?
The InChIKey is KFVMTSYQZCMMQL-YSMPRRRNSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-17-10-11-21(29-26(33-4)15-25(31)19-8-6-5-7-9-19)14-22(17)23-13-20-16-28-18(2)12-24(20)30(3)27(23)32/h5-16,29H,1-4H3/b26-15-.
What are the key properties of 1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one?
1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one has a molecular weight of 455.58 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one is sourced from PubChem (CID 58369030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).