(2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile

C21H24N4O — CID 95140332

IUPAC(2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(C(=O)/C=C/c2cccc3cccnc23)CC1
InChIInChI=1S/C21H24N4O/c1-16(2)19(15-22)24-11-13-25(14-12-24)20(26)9-8-18-6-3-5-17-7-4-10-23-21(17)18/h3-10,16,19H,11-14H2,1-2H3/b9-8+/t19-/m1/s1
InChIKeyRXYPMGQSGINMKZ-CSHXORCISA-N
MW348.45 g/mol
LogP2.94
Rot. Bonds4

About (2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile

(2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile (PubChem CID 95140332) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile
PubChem CID95140332
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(C(=O)/C=C/c2cccc3cccnc23)CC1
InChIInChI=1S/C21H24N4O/c1-16(2)19(15-22)24-11-13-25(14-12-24)20(26)9-8-18-6-3-5-17-7-4-10-23-21(17)18/h3-10,16,19H,11-14H2,1-2H3/b9-8+/t19-/m1/s1
InChIKeyRXYPMGQSGINMKZ-CSHXORCISA-N
XLogP2.94
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
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 (2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile?
The IUPAC name of (2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile (CID 95140332) is (2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for (2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for (2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile is CC(C)[C@@H](C#N)N1CCN(C(=O)/C=C/c2cccc3cccnc23)CC1.
What is the InChIKey of (2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile?
The InChIKey is RXYPMGQSGINMKZ-CSHXORCISA-N. The full InChI is InChI=1S/C21H24N4O/c1-16(2)19(15-22)24-11-13-25(14-12-24)20(26)9-8-18-6-3-5-17-7-4-10-23-21(17)18/h3-10,16,19H,11-14H2,1-2H3/b9-8+/t19-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile?
(2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile has a molecular weight of 348.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 95140332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).