tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate

C21H25N3O4 — CID 110605664

IUPACtert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)28-20(27)24-12-10-23(11-13-24)18(25)9-8-16-14-15-6-4-5-7-17(15)22-19(16)26/h4-9,14H,10-13H2,1-3H3,(H,22,26)/b9-8+
InChIKeyKVQUTYSNZYUWLW-CMDGGOBGSA-N
MW383.45 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 110605664) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate
PubChem CID110605664
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nametert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)28-20(27)24-12-10-23(11-13-24)18(25)9-8-16-14-15-6-4-5-7-17(15)22-19(16)26/h4-9,14H,10-13H2,1-3H3,(H,22,26)/b9-8+
InChIKeyKVQUTYSNZYUWLW-CMDGGOBGSA-N
XLogP2.62
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde
CID 110408570
3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 110407799
3-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]-1H-quinolin-2-one
CID 110414581
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate
CID 95752769
3-[3-(3-fluoro-4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 71898468
tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
CID 171527701
(E)-N-(3-acetamidophenyl)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
CID 110423772
tert-butyl 4-(aminomethyl)-4-[1H-indol-2-yl(methyl)carbamoyl]piperidine-1-carboxylate
CID 68664172
tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate
CID 54078336
tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate
CID 101450013
3-[(E)-2-phenylethenyl]-1H-quinolin-2-one
CID 12867118

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate (CID 110605664) is tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is KVQUTYSNZYUWLW-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-21(2,3)28-20(27)24-12-10-23(11-13-24)18(25)9-8-16-14-15-6-4-5-7-17(15)22-19(16)26/h4-9,14H,10-13H2,1-3H3,(H,22,26)/b9-8+.
What are the key properties of tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110605664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).