(E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid

C20H22N4O3 — CID 24811905

IUPAC(E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCC(=O)N1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIInChI=1S/C20H22N4O3/c1-15(25)23-8-3-9-24(11-10-23)19-14-21-13-18(22-19)17-5-2-4-16(12-17)6-7-20(26)27/h2,4-7,12-14H,3,8-11H2,1H3,(H,26,27)/b7-6+
InChIKeySSWBAEBPHNUZNC-VOTSOKGWSA-N
MW366.42 g/mol
LogP2.30
Rot. Bonds4

About (E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24811905) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24811905
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCC(=O)N1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIInChI=1S/C20H22N4O3/c1-15(25)23-8-3-9-24(11-10-23)19-14-21-13-18(22-19)17-5-2-4-16(12-17)6-7-20(26)27/h2,4-7,12-14H,3,8-11H2,1H3,(H,26,27)/b7-6+
InChIKeySSWBAEBPHNUZNC-VOTSOKGWSA-N
XLogP2.30
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24811905) is (E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid is CC(=O)N1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1.
What is the InChIKey of (E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is SSWBAEBPHNUZNC-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-15(25)23-8-3-9-24(11-10-23)19-14-21-13-18(22-19)17-5-2-4-16(12-17)6-7-20(26)27/h2,4-7,12-14H,3,8-11H2,1H3,(H,26,27)/b7-6+.
What are the key properties of (E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).