3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one

C19H22ClN3O — CID 126783309

IUPAC3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCNCC1CCCN(C(=O)C=Cc2ccc3ccc(Cl)cc3n2)C1
InChIInChI=1S/C19H22ClN3O/c1-21-12-14-3-2-10-23(13-14)19(24)9-8-17-7-5-15-4-6-16(20)11-18(15)22-17/h4-9,11,14,21H,2-3,10,12-13H2,1H3
InChIKeyBCYQSEKBBNACIA-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.36
Rot. Bonds4

About 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one

3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 126783309) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID126783309
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCNCC1CCCN(C(=O)C=Cc2ccc3ccc(Cl)cc3n2)C1
InChIInChI=1S/C19H22ClN3O/c1-21-12-14-3-2-10-23(13-14)19(24)9-8-17-7-5-15-4-6-16(20)11-18(15)22-17/h4-9,11,14,21H,2-3,10,12-13H2,1H3
InChIKeyBCYQSEKBBNACIA-UHFFFAOYSA-N
XLogP3.36
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one 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

3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126790537
1-[3-(methylaminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one;hydrochloride
CID 126789910
1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 129009461
3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126793281
1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 61205655
(4-chloro-2-hydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204723
(E)-3-(7-chloroquinolin-2-yl)-N-methylprop-2-enamide
CID 110490314
(4-chloro-2-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395341
2-(2,5-dichlorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119394834
[5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124686339
(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204730
(E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
CID 132969898

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one (CID 126783309) is 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one is CNCC1CCCN(C(=O)C=Cc2ccc3ccc(Cl)cc3n2)C1.
What is the InChIKey of 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BCYQSEKBBNACIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c1-21-12-14-3-2-10-23(13-14)19(24)9-8-17-7-5-15-4-6-16(20)11-18(15)22-17/h4-9,11,14,21H,2-3,10,12-13H2,1H3.
What are the key properties of 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one?
3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 343.86 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126783309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).