(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C26H29N3O5 — CID 90490216

IUPAC(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2nn(C3CCCC3)c(=O)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H29N3O5/c1-32-22-14-17(15-23(33-2)25(22)34-3)12-13-24(30)27-16-21-19-10-6-7-11-20(19)26(31)29(28-21)18-8-4-5-9-18/h6-7,10-15,18H,4-5,8-9,16H2,1-3H3,(H,27,30)/b13-12+
InChIKeyQXWCGXDWHHWSOB-OUKQBFOZSA-N
MW463.53 g/mol
LogP3.87
Rot. Bonds8

About (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 90490216) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID90490216
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2nn(C3CCCC3)c(=O)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H29N3O5/c1-32-22-14-17(15-23(33-2)25(22)34-3)12-13-24(30)27-16-21-19-10-6-7-11-20(19)26(31)29(28-21)18-8-4-5-9-18/h6-7,10-15,18H,4-5,8-9,16H2,1-3H3,(H,27,30)/b13-12+
InChIKeyQXWCGXDWHHWSOB-OUKQBFOZSA-N
XLogP3.87
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3,4,5-trimethoxybenzamide
CID 71779529
1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea
CID 90490351
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(2-methylphenoxy)acetamide
CID 90490226
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 71779551
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 71779519
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-propylpentanamide
CID 90490148
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(2-fluorophenoxy)acetamide
CID 90490230
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 71779547
1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(4-methylphenyl)urea
CID 90490320
(E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 99903531
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-fluorobenzamide
CID 90490188
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-4-(diethylsulfamoyl)benzamide
CID 90490247

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 90490216) is (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCc2nn(C3CCCC3)c(=O)c3ccccc23)cc(OC)c1OC.
What is the InChIKey of (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is QXWCGXDWHHWSOB-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-32-22-14-17(15-23(33-2)25(22)34-3)12-13-24(30)27-16-21-19-10-6-7-11-20(19)26(31)29(28-21)18-8-4-5-9-18/h6-7,10-15,18H,4-5,8-9,16H2,1-3H3,(H,27,30)/b13-12+.
What are the key properties of (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 463.53 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 90490216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).