(E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid

C20H23N3O2 — CID 143631199

IUPAC(E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESNC1CCC(Cc2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIInChI=1S/C20H23N3O2/c21-17-7-4-15(5-8-17)11-18-12-22-13-19(23-18)16-3-1-2-14(10-16)6-9-20(24)25/h1-3,6,9-10,12-13,15,17H,4-5,7-8,11,21H2,(H,24,25)/b9-6+
InChIKeyATIFSQFISAIICZ-RMKNXTFCSA-N
MW337.42 g/mol
LogP3.30
Rot. Bonds5

About (E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 143631199) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID143631199
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESNC1CCC(Cc2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIInChI=1S/C20H23N3O2/c21-17-7-4-15(5-8-17)11-18-12-22-13-19(23-18)16-3-1-2-14(10-16)6-9-20(24)25/h1-3,6,9-10,12-13,15,17H,4-5,7-8,11,21H2,(H,24,25)/b9-6+
InChIKeyATIFSQFISAIICZ-RMKNXTFCSA-N
XLogP3.30
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
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-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 143631199) is (E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid is NC1CCC(Cc2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1.
What is the InChIKey of (E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is ATIFSQFISAIICZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H23N3O2/c21-17-7-4-15(5-8-17)11-18-12-22-13-19(23-18)16-3-1-2-14(10-16)6-9-20(24)25/h1-3,6,9-10,12-13,15,17H,4-5,7-8,11,21H2,(H,24,25)/b9-6+.
What are the key properties of (E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 143631199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).