(E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile

C24H26N6 — CID 170778378

IUPAC(E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile
SMILESCN1CCC(c2cccc3nc(-c4cnn(C5CC(/C=C/C#N)C5)c4)cnc23)CC1
InChIInChI=1S/C24H26N6/c1-29-10-7-18(8-11-29)21-5-2-6-22-24(21)26-15-23(28-22)19-14-27-30(16-19)20-12-17(13-20)4-3-9-25/h2-6,14-18,20H,7-8,10-13H2,1H3/b4-3+
InChIKeyVZWMIJSKBRFCPY-ONEGZZNKSA-N
MW398.51 g/mol
LogP4.33
Rot. Bonds4

About (E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile

(E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile (PubChem CID 170778378) has the molecular formula C24H26N6 and a molecular weight of 398.51 g/mol. Its IUPAC name is (E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile
PubChem CID170778378
Molecular FormulaC24H26N6
Molecular Weight398.51 g/mol
Exact Mass398.22
IUPAC Name(E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile
SMILESCN1CCC(c2cccc3nc(-c4cnn(C5CC(/C=C/C#N)C5)c4)cnc23)CC1
InChIInChI=1S/C24H26N6/c1-29-10-7-18(8-11-29)21-5-2-6-22-24(21)26-15-23(28-22)19-14-27-30(16-19)20-12-17(13-20)4-3-9-25/h2-6,14-18,20H,7-8,10-13H2,1H3/b4-3+
InChIKeyVZWMIJSKBRFCPY-ONEGZZNKSA-N
XLogP4.33
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile (CID 170778378) is (E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile is CN1CCC(c2cccc3nc(-c4cnn(C5CC(/C=C/C#N)C5)c4)cnc23)CC1.
What is the InChIKey of (E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile?
The InChIKey is VZWMIJSKBRFCPY-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H26N6/c1-29-10-7-18(8-11-29)21-5-2-6-22-24(21)26-15-23(28-22)19-14-27-30(16-19)20-12-17(13-20)4-3-9-25/h2-6,14-18,20H,7-8,10-13H2,1H3/b4-3+.
What are the key properties of (E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile?
(E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile has a molecular weight of 398.51 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]prop-2-enenitrile is sourced from PubChem (CID 170778378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).