3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid

C19H22N4O2 — CID 67319987

IUPAC3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCN(C)C1CCN(c2cncc(-c3cccc(C=CC(=O)O)c3)n2)C1
InChIInChI=1S/C19H22N4O2/c1-22(2)16-8-9-23(13-16)18-12-20-11-17(21-18)15-5-3-4-14(10-15)6-7-19(24)25/h3-7,10-12,16H,8-9,13H2,1-2H3,(H,24,25)
InChIKeyIZVCIGIKUIGNBP-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.38
Rot. Bonds5

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

3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 67319987) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID67319987
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCN(C)C1CCN(c2cncc(-c3cccc(C=CC(=O)O)c3)n2)C1
InChIInChI=1S/C19H22N4O2/c1-22(2)16-8-9-23(13-16)18-12-20-11-17(21-18)15-5-3-4-14(10-15)6-7-19(24)25/h3-7,10-12,16H,8-9,13H2,1-2H3,(H,24,25)
InChIKeyIZVCIGIKUIGNBP-UHFFFAOYSA-N
XLogP2.38
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 67319987) is 3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid is CN(C)C1CCN(c2cncc(-c3cccc(C=CC(=O)O)c3)n2)C1.
What is the InChIKey of 3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is IZVCIGIKUIGNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-22(2)16-8-9-23(13-16)18-12-20-11-17(21-18)15-5-3-4-14(10-15)6-7-19(24)25/h3-7,10-12,16H,8-9,13H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid?
3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 338.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67319987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).