3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C22H26N4O4 — CID 6046931

IUPAC3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C22H26N4O4/c1-25-9-11-26(12-10-25)22(28)18(13-16-5-4-8-23-15-16)24-21(27)17-6-7-19(29-2)20(14-17)30-3/h4-8,13-15H,9-12H2,1-3H3,(H,24,27)/b18-13+
InChIKeyKFZNIGBFSBZFIW-QGOAFFKASA-N
MW410.47 g/mol
LogP1.64
Rot. Bonds6

About 3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 6046931) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
PubChem CID6046931
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C22H26N4O4/c1-25-9-11-26(12-10-25)22(28)18(13-16-5-4-8-23-15-16)24-21(27)17-6-7-19(29-2)20(14-17)30-3/h4-8,13-15H,9-12H2,1-3H3,(H,24,27)/b18-13+
InChIKeyKFZNIGBFSBZFIW-QGOAFFKASA-N
XLogP1.64
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-[3-(2-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
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CID 1354733

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 6046931) is 3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)N2CCN(C)CC2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The InChIKey is KFZNIGBFSBZFIW-QGOAFFKASA-N. The full InChI is InChI=1S/C22H26N4O4/c1-25-9-11-26(12-10-25)22(28)18(13-16-5-4-8-23-15-16)24-21(27)17-6-7-19(29-2)20(14-17)30-3/h4-8,13-15H,9-12H2,1-3H3,(H,24,27)/b18-13+.
What are the key properties of 3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 410.47 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6046931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).