3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid

C19H24N4O2 — CID 25263225

IUPAC3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid
SMILESCN1CCCN(c2cncc(-c3cccc(CCC(=O)O)c3)n2)CC1
InChIInChI=1S/C19H24N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-5,12-14H,3,6-11H2,1H3,(H,24,25)
InChIKeyIJUBBPPDMGHDJN-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.30
Rot. Bonds5

About 3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid

3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 25263225) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid
PubChem CID25263225
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid
SMILESCN1CCCN(c2cncc(-c3cccc(CCC(=O)O)c3)n2)CC1
InChIInChI=1S/C19H24N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-5,12-14H,3,6-11H2,1H3,(H,24,25)
InChIKeyIJUBBPPDMGHDJN-UHFFFAOYSA-N
XLogP2.30
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2E)-3-[3-(6-{[3-(dimethylamino)propyl]amino}pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 24811587
(2E)-3-(3-{6-[(3-aminopropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811592
(2E)-3-[3-(6-{[3-(dimethylamino)propyl](methyl)amino}pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 24811687
(2e)-3-{3-[6-(4-Methyl-1,4-Diazepan-1-Yl)pyrazin-2-Yl]phenyl}prop-2-Enoic Acid
CID 24811794
(2E)-3-{3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
CID 24811797
(2E)-3-{3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
CID 24811798
(2E)-3-{3-[6-(4-acetyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
CID 24811905
4-(5-{[(2'-Methylbiphenyl-2-Yl)methyl]amino}pyrazin-2-Yl)-L-Phenylalanine
CID 24894613
(2E)-3-{3-[6-(azepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
CID 24812007
(2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enamide
CID 25263224
7-[(5,6-Diphenylpyrazin-2-yl)-methylamino]heptanoic acid
CID 18452622
(S)-2-Amino-3-(4-(5-(biphenyl-4-ylmethylamino)pyrazin-2-yl)phenyl)propanoic acid
CID 24894612

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid (CID 25263225) is 3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid is CN1CCCN(c2cncc(-c3cccc(CCC(=O)O)c3)n2)CC1.
What is the InChIKey of 3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid?
The InChIKey is IJUBBPPDMGHDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-5,12-14H,3,6-11H2,1H3,(H,24,25).
What are the key properties of 3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid?
3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 340.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 25263225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).