3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione

C18H24N4O3 — CID 58418394

IUPAC3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC=C(c1c[nH]cc(Nc2c(N[C@@H](C)C(C)C)c(=O)c2=O)c1=O)N(C)C
InChIInChI=1S/C18H24N4O3/c1-9(2)10(3)20-14-15(18(25)17(14)24)21-13-8-19-7-12(16(13)23)11(4)22(5)6/h7-10,20-21H,4H2,1-3,5-6H3,(H,19,23)/t10-/m0/s1
InChIKeyXUBCEHNLJVZYOV-JTQLQIEISA-N
MW344.42 g/mol
LogP1.70
Rot. Bonds7

About 3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione

3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 58418394) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID58418394
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC=C(c1c[nH]cc(Nc2c(N[C@@H](C)C(C)C)c(=O)c2=O)c1=O)N(C)C
InChIInChI=1S/C18H24N4O3/c1-9(2)10(3)20-14-15(18(25)17(14)24)21-13-8-19-7-12(16(13)23)11(4)22(5)6/h7-10,20-21H,4H2,1-3,5-6H3,(H,19,23)/t10-/m0/s1
InChIKeyXUBCEHNLJVZYOV-JTQLQIEISA-N
XLogP1.70
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 58418394) is 3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is C=C(c1c[nH]cc(Nc2c(N[C@@H](C)C(C)C)c(=O)c2=O)c1=O)N(C)C.
What is the InChIKey of 3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is XUBCEHNLJVZYOV-JTQLQIEISA-N. The full InChI is InChI=1S/C18H24N4O3/c1-9(2)10(3)20-14-15(18(25)17(14)24)21-13-8-19-7-12(16(13)23)11(4)22(5)6/h7-10,20-21H,4H2,1-3,5-6H3,(H,19,23)/t10-/m0/s1.
What are the key properties of 3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 344.42 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-(dimethylamino)ethenyl]-4-oxo-1H-pyridin-3-yl]amino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 58418394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).