1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one

C25H27F3N4O2 — CID 142224719

IUPAC1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESC=C/C=C(\C=C)Nc1cc(=O)c2c(C(F)(F)F)cc(NCCCO)nc2n1C(/C=C\C)=C/C=C
InChIInChI=1S/C25H27F3N4O2/c1-5-10-17(8-4)30-22-16-20(34)23-19(25(26,27)28)15-21(29-13-9-14-33)31-24(23)32(22)18(11-6-2)12-7-3/h5-8,10-12,15-16,30,33H,1-2,4,9,13-14H2,3H3,(H,29,31)/b12-7-,17-10+,18-11+
InChIKeyZAWLLTYRPPIYHO-REDARZTRSA-N
MW472.51 g/mol
LogP5.48
Rot. Bonds11

About 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one

1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one (PubChem CID 142224719) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one
PubChem CID142224719
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESC=C/C=C(\C=C)Nc1cc(=O)c2c(C(F)(F)F)cc(NCCCO)nc2n1C(/C=C\C)=C/C=C
InChIInChI=1S/C25H27F3N4O2/c1-5-10-17(8-4)30-22-16-20(34)23-19(25(26,27)28)15-21(29-13-9-14-33)31-24(23)32(22)18(11-6-2)12-7-3/h5-8,10-12,15-16,30,33H,1-2,4,9,13-14H2,3H3,(H,29,31)/b12-7-,17-10+,18-11+
InChIKeyZAWLLTYRPPIYHO-REDARZTRSA-N
XLogP5.48
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 142225473
benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide
CID 142224743
2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 142225345
2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]amino]-N,N-dimethylacetamide
CID 20790460
3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
CID 59300473
N-(2-chloro-6-methyl-4-pyridinyl)-2-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]acetamide
CID 159697697
6-fluoro-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-propanoyl-1,8-naphthyridin-4-one
CID 142224562
3-[(2,6-ditert-butylpyrimidin-4-yl)amino]propan-1-ol
CID 133381809
4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
CID 106846982
4-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
CID 106846872
ethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one
CID 145057494
4-(3-hydroxypropylamino)-2-methyl-1H-pyrimidin-6-one
CID 136956028

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one (CID 142224719) is 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one is C=C/C=C(\C=C)Nc1cc(=O)c2c(C(F)(F)F)cc(NCCCO)nc2n1C(/C=C\C)=C/C=C.
What is the InChIKey of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The InChIKey is ZAWLLTYRPPIYHO-REDARZTRSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-5-10-17(8-4)30-22-16-20(34)23-19(25(26,27)28)15-21(29-13-9-14-33)31-24(23)32(22)18(11-6-2)12-7-3/h5-8,10-12,15-16,30,33H,1-2,4,9,13-14H2,3H3,(H,29,31)/b12-7-,17-10+,18-11+.
What are the key properties of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one has a molecular weight of 472.51 g/mol, XLogP of 5.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 142224719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).