(E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride

C23H23Cl2N3O — CID 44529058

IUPAC(E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2nc(CN3CCCC3)ccc2c1
InChIInChI=1S/C23H22ClN3O.ClH/c24-19-7-3-17(4-8-19)5-12-23(28)26-20-10-11-22-18(15-20)6-9-21(25-22)16-27-13-1-2-14-27;/h3-12,15H,1-2,13-14,16H2,(H,26,28);1H/b12-5+;
InChIKeyHKEYHIBRZOXBTP-NKPNRJPBSA-N
MW428.36 g/mol
LogP5.56
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride

(E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride (PubChem CID 44529058) has the molecular formula C23H23Cl2N3O and a molecular weight of 428.36 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride
PubChem CID44529058
Molecular FormulaC23H23Cl2N3O
Molecular Weight428.36 g/mol
Exact Mass427.12
IUPAC Name(E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2nc(CN3CCCC3)ccc2c1
InChIInChI=1S/C23H22ClN3O.ClH/c24-19-7-3-17(4-8-19)5-12-23(28)26-20-10-11-22-18(15-20)6-9-21(25-22)16-27-13-1-2-14-27;/h3-12,15H,1-2,13-14,16H2,(H,26,28);1H/b12-5+;
InChIKeyHKEYHIBRZOXBTP-NKPNRJPBSA-N
XLogP5.56
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride (CID 44529058) is (E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2nc(CN3CCCC3)ccc2c1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride?
The InChIKey is HKEYHIBRZOXBTP-NKPNRJPBSA-N. The full InChI is InChI=1S/C23H22ClN3O.ClH/c24-19-7-3-17(4-8-19)5-12-23(28)26-20-10-11-22-18(15-20)6-9-21(25-22)16-27-13-1-2-14-27;/h3-12,15H,1-2,13-14,16H2,(H,26,28);1H/b12-5+;.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride?
(E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride has a molecular weight of 428.36 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 44529058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).