(Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile

C18H19N5 — CID 154534232

IUPAC(Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile
SMILES[H]/N=C/C(=C\C#N)c1ccc2nccc(N3CCN(C)CC3)c2c1
InChIInChI=1S/C18H19N5/c1-22-8-10-23(11-9-22)18-5-7-21-17-3-2-14(12-16(17)18)15(13-20)4-6-19/h2-5,7,12-13,20H,8-11H2,1H3/b15-4+,20-13+
InChIKeyWDSPRIDZQKNMJE-OXWHKMEFSA-N
MW305.39 g/mol
LogP2.54
Rot. Bonds3

About (Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile

(Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile (PubChem CID 154534232) has the molecular formula C18H19N5 and a molecular weight of 305.39 g/mol. Its IUPAC name is (Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile
PubChem CID154534232
Molecular FormulaC18H19N5
Molecular Weight305.39 g/mol
Exact Mass305.16
IUPAC Name(Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile
SMILES[H]/N=C/C(=C\C#N)c1ccc2nccc(N3CCN(C)CC3)c2c1
InChIInChI=1S/C18H19N5/c1-22-8-10-23(11-9-22)18-5-7-21-17-3-2-14(12-16(17)18)15(13-20)4-6-19/h2-5,7,12-13,20H,8-11H2,1H3/b15-4+,20-13+
InChIKeyWDSPRIDZQKNMJE-OXWHKMEFSA-N
XLogP2.54
TPSA67.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile?
The IUPAC name of (Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile (CID 154534232) is (Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile.
What is the SMILES notation for (Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile?
The canonical SMILES for (Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile is [H]/N=C/C(=C\C#N)c1ccc2nccc(N3CCN(C)CC3)c2c1.
What is the InChIKey of (Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile?
The InChIKey is WDSPRIDZQKNMJE-OXWHKMEFSA-N. The full InChI is InChI=1S/C18H19N5/c1-22-8-10-23(11-9-22)18-5-7-21-17-3-2-14(12-16(17)18)15(13-20)4-6-19/h2-5,7,12-13,20H,8-11H2,1H3/b15-4+,20-13+.
What are the key properties of (Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile?
(Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile has a molecular weight of 305.39 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-imino-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]but-2-enenitrile is sourced from PubChem (CID 154534232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).