1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

C27H24F3N5O2 — CID 145481056

IUPAC1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESC=CN(N=C)c1cc(C)nc2c(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)cccc12
InChIInChI=1S/C27H24F3N5O2/c1-5-35(31-4)23-14-18(3)33-25-19(23)8-6-10-24(25)37-16-20-17(2)11-12-32-22(20)15-34-13-7-9-21(26(34)36)27(28,29)30/h5-14H,1,4,15-16H2,2-3H3
InChIKeySSGLUEBXNNRUJI-UHFFFAOYSA-N
MW507.52 g/mol
LogP5.62
Rot. Bonds8

About 1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 145481056) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID145481056
Molecular FormulaC27H24F3N5O2
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Name1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESC=CN(N=C)c1cc(C)nc2c(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)cccc12
InChIInChI=1S/C27H24F3N5O2/c1-5-35(31-4)23-14-18(3)33-25-19(23)8-6-10-24(25)37-16-20-17(2)11-12-32-22(20)15-34-13-7-9-21(26(34)36)27(28,29)30/h5-14H,1,4,15-16H2,2-3H3
InChIKeySSGLUEBXNNRUJI-UHFFFAOYSA-N
XLogP5.62
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 145481056) is 1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is C=CN(N=C)c1cc(C)nc2c(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)cccc12.
What is the InChIKey of 1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is SSGLUEBXNNRUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-5-35(31-4)23-14-18(3)33-25-19(23)8-6-10-24(25)37-16-20-17(2)11-12-32-22(20)15-34-13-7-9-21(26(34)36)27(28,29)30/h5-14H,1,4,15-16H2,2-3H3.
What are the key properties of 1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 507.52 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[4-[ethenyl-(methylideneamino)amino]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 145481056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).