(1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol

C26H30F3N3O — CID 166726913

IUPAC(1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol
SMILESC=Nc1cc(C(F)(F)F)ccc1/C=C(C)/C=C/C(O)CCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C26H30F3N3O/c1-18(16-20-10-12-21(26(27,28)29)17-24(20)30-2)9-14-23(33)8-4-3-7-22-13-11-19-6-5-15-31-25(19)32-22/h9-14,16-17,23,33H,2-8,15H2,1H3,(H,31,32)/b14-9+,18-16+
InChIKeyWYLJZOFQVOBUQM-QNVRJZFTSA-N
MW457.54 g/mol
LogP6.52
Rot. Bonds9

About (1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol

(1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol (PubChem CID 166726913) has the molecular formula C26H30F3N3O and a molecular weight of 457.54 g/mol. Its IUPAC name is (1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol.

Molecular Properties

Compound Name(1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol
PubChem CID166726913
Molecular FormulaC26H30F3N3O
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name(1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol
SMILESC=Nc1cc(C(F)(F)F)ccc1/C=C(C)/C=C/C(O)CCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C26H30F3N3O/c1-18(16-20-10-12-21(26(27,28)29)17-24(20)30-2)9-14-23(33)8-4-3-7-22-13-11-19-6-5-15-31-25(19)32-22/h9-14,16-17,23,33H,2-8,15H2,1H3,(H,31,32)/b14-9+,18-16+
InChIKeyWYLJZOFQVOBUQM-QNVRJZFTSA-N
XLogP6.52
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol?
The IUPAC name of (1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol (CID 166726913) is (1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol.
What is the SMILES notation for (1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol?
The canonical SMILES for (1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol is C=Nc1cc(C(F)(F)F)ccc1/C=C(C)/C=C/C(O)CCCCc1ccc2c(n1)NCCC2.
What is the InChIKey of (1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol?
The InChIKey is WYLJZOFQVOBUQM-QNVRJZFTSA-N. The full InChI is InChI=1S/C26H30F3N3O/c1-18(16-20-10-12-21(26(27,28)29)17-24(20)30-2)9-14-23(33)8-4-3-7-22-13-11-19-6-5-15-31-25(19)32-22/h9-14,16-17,23,33H,2-8,15H2,1H3,(H,31,32)/b14-9+,18-16+.
What are the key properties of (1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol?
(1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol has a molecular weight of 457.54 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-2-methyl-1-[2-(methylideneamino)-4-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nona-1,3-dien-5-ol is sourced from PubChem (CID 166726913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).