(E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid

C19H21N3O2 — CID 24812007

IUPAC(E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cncc(N3CCCCCC3)n2)c1
InChIInChI=1S/C19H21N3O2/c23-19(24)9-8-15-6-5-7-16(12-15)17-13-20-14-18(21-17)22-10-3-1-2-4-11-22/h5-9,12-14H,1-4,10-11H2,(H,23,24)/b9-8+
InChIKeyWDZDDMASMAAQLB-CMDGGOBGSA-N
MW323.40 g/mol
LogP3.62
Rot. Bonds4

About (E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24812007) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24812007
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cncc(N3CCCCCC3)n2)c1
InChIInChI=1S/C19H21N3O2/c23-19(24)9-8-15-6-5-7-16(12-15)17-13-20-14-18(21-17)22-10-3-1-2-4-11-22/h5-9,12-14H,1-4,10-11H2,(H,23,24)/b9-8+
InChIKeyWDZDDMASMAAQLB-CMDGGOBGSA-N
XLogP3.62
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24812007) is (E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cncc(N3CCCCCC3)n2)c1.
What is the InChIKey of (E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is WDZDDMASMAAQLB-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-19(24)9-8-15-6-5-7-16(12-15)17-13-20-14-18(21-17)22-10-3-1-2-4-11-22/h5-9,12-14H,1-4,10-11H2,(H,23,24)/b9-8+.
What are the key properties of (E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 323.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24812007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).