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

C18H20ClN3O — CID 126790537

IUPAC3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCNCC1CCN(C(=O)C=Cc2ccc3ccc(Cl)cc3n2)C1
InChIInChI=1S/C18H20ClN3O/c1-20-11-13-8-9-22(12-13)18(23)7-6-16-5-3-14-2-4-15(19)10-17(14)21-16/h2-7,10,13,20H,8-9,11-12H2,1H3
InChIKeyDZPFIDGIRAFVAY-UHFFFAOYSA-N
MW329.83 g/mol
LogP2.97
Rot. Bonds4

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

3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 126790537) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID126790537
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCNCC1CCN(C(=O)C=Cc2ccc3ccc(Cl)cc3n2)C1
InChIInChI=1S/C18H20ClN3O/c1-20-11-13-8-9-22(12-13)18(23)7-6-16-5-3-14-2-4-15(19)10-17(14)21-16/h2-7,10,13,20H,8-9,11-12H2,1H3
InChIKeyDZPFIDGIRAFVAY-UHFFFAOYSA-N
XLogP2.97
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126783309
1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 129009461
1-[3-(methylaminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one;hydrochloride
CID 126789910
(E)-3-(7-chloroquinolin-2-yl)-N-methylprop-2-enamide
CID 110490314
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
3-(1,3-benzodioxol-5-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76991236
3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126793281
8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 37054545
(4-chloro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263315
(E)-3-(4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 132969878
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(7-chloroquinolin-2-yl)methanone
CID 124611498
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538857

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 126790537) is 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one is CNCC1CCN(C(=O)C=Cc2ccc3ccc(Cl)cc3n2)C1.
What is the InChIKey of 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is DZPFIDGIRAFVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-20-11-13-8-9-22(12-13)18(23)7-6-16-5-3-14-2-4-15(19)10-17(14)21-16/h2-7,10,13,20H,8-9,11-12H2,1H3.
What are the key properties of 3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one?
3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 329.83 g/mol, XLogP of 2.97, 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)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126790537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).