(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide

C22H17N3O4 — CID 121048921

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide
SMILESC#CCn1nc(CNC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C22H17N3O4/c1-2-11-25-22(27)17-6-4-3-5-16(17)18(24-25)13-23-21(26)10-8-15-7-9-19-20(12-15)29-14-28-19/h1,3-10,12H,11,13-14H2,(H,23,26)/b10-8+
InChIKeyKJUAUTKPQYKJPF-CSKARUKUSA-N
MW387.40 g/mol
LogP2.09
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide (PubChem CID 121048921) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide
PubChem CID121048921
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide
SMILESC#CCn1nc(CNC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C22H17N3O4/c1-2-11-25-22(27)17-6-4-3-5-16(17)18(24-25)13-23-21(26)10-8-15-7-9-19-20(12-15)29-14-28-19/h1,3-10,12H,11,13-14H2,(H,23,26)/b10-8+
InChIKeyKJUAUTKPQYKJPF-CSKARUKUSA-N
XLogP2.09
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121048770
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 5350424
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea
CID 121049062
(E)-3-(1,3-benzodioxol-5-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8969012
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 121049064
2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048991
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide
CID 90515645
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]prop-2-enamide
CID 30608025
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643334

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide (CID 121048921) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide is C#CCn1nc(CNC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc2c1=O.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide?
The InChIKey is KJUAUTKPQYKJPF-CSKARUKUSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-2-11-25-22(27)17-6-4-3-5-16(17)18(24-25)13-23-21(26)10-8-15-7-9-19-20(12-15)29-14-28-19/h1,3-10,12H,11,13-14H2,(H,23,26)/b10-8+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide has a molecular weight of 387.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide is sourced from PubChem (CID 121048921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).