N-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide

C19H20N4O6 — CID 91608006

IUPACN-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide
SMILESC=CC(=O)N(CN(C(=O)C=C)c1cc(O)n(C=C)c1O)c1cc(O)n(C=C)c1O
InChIInChI=1S/C19H20N4O6/c1-5-14(24)22(12-9-16(26)20(7-3)18(12)28)11-23(15(25)6-2)13-10-17(27)21(8-4)19(13)29/h5-10,26-29H,1-4,11H2
InChIKeyVZIWTQJAJANCLL-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.01
Rot. Bonds8

About N-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide

N-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide (PubChem CID 91608006) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide
PubChem CID91608006
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC NameN-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide
SMILESC=CC(=O)N(CN(C(=O)C=C)c1cc(O)n(C=C)c1O)c1cc(O)n(C=C)c1O
InChIInChI=1S/C19H20N4O6/c1-5-14(24)22(12-9-16(26)20(7-3)18(12)28)11-23(15(25)6-2)13-10-17(27)21(8-4)19(13)29/h5-10,26-29H,1-4,11H2
InChIKeyVZIWTQJAJANCLL-UHFFFAOYSA-N
XLogP2.01
TPSA131.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide?
The IUPAC name of N-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide (CID 91608006) is N-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide.
What is the SMILES notation for N-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide?
The canonical SMILES for N-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide is C=CC(=O)N(CN(C(=O)C=C)c1cc(O)n(C=C)c1O)c1cc(O)n(C=C)c1O.
What is the InChIKey of N-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide?
The InChIKey is VZIWTQJAJANCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-5-14(24)22(12-9-16(26)20(7-3)18(12)28)11-23(15(25)6-2)13-10-17(27)21(8-4)19(13)29/h5-10,26-29H,1-4,11H2.
What are the key properties of N-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide?
N-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide has a molecular weight of 400.39 g/mol, XLogP of 2.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide is sourced from PubChem (CID 91608006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).