(E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C21H25N3O5 — CID 122280480

IUPAC(E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCn2nc3c(cc2=O)CCC3)cc(OC)c1OC
InChIInChI=1S/C21H25N3O5/c1-27-17-11-14(12-18(28-2)21(17)29-3)7-8-19(25)22-9-10-24-20(26)13-15-5-4-6-16(15)23-24/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,22,25)/b8-7+
InChIKeyCKLJPUQBQYSZKH-BQYQJAHWSA-N
MW399.45 g/mol
LogP1.59
Rot. Bonds8

About (E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 122280480) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID122280480
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCn2nc3c(cc2=O)CCC3)cc(OC)c1OC
InChIInChI=1S/C21H25N3O5/c1-27-17-11-14(12-18(28-2)21(17)29-3)7-8-19(25)22-9-10-24-20(26)13-15-5-4-6-16(15)23-24/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,22,25)/b8-7+
InChIKeyCKLJPUQBQYSZKH-BQYQJAHWSA-N
XLogP1.59
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.59
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

(E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 122277211
(E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide
CID 122277337
(E)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 121119227
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
1-(2,4-dimethoxyphenyl)-3-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]urea
CID 122280840
3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide
CID 91939092
(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 122277863
2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 122280201
1-(4-methoxyphenyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea
CID 122277564
3,4-dimethyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277173
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90537887

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 122280480) is (E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCn2nc3c(cc2=O)CCC3)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is CKLJPUQBQYSZKH-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-27-17-11-14(12-18(28-2)21(17)29-3)7-8-19(25)22-9-10-24-20(26)13-15-5-4-6-16(15)23-24/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,22,25)/b8-7+.
What are the key properties of (E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 399.45 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 122280480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).