5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride

C22H28BrClN4O2 — CID 155533868

IUPAC5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCl.O=C1CCc2c(cccc2N2CCN(CC(O)CNc3ccc(Br)cc3)CC2)N1
InChIInChI=1S/C22H27BrN4O2.ClH/c23-16-4-6-17(7-5-16)24-14-18(28)15-26-10-12-27(13-11-26)21-3-1-2-20-19(21)8-9-22(29)25-20;/h1-7,18,24,28H,8-15H2,(H,25,29);1H
InChIKeyLJVGAOIOAWQBIE-UHFFFAOYSA-N
MW495.85 g/mol
LogP3.35
Rot. Bonds6

About 5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride

5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (PubChem CID 155533868) has the molecular formula C22H28BrClN4O2 and a molecular weight of 495.85 g/mol. Its IUPAC name is 5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
PubChem CID155533868
Molecular FormulaC22H28BrClN4O2
Molecular Weight495.85 g/mol
Exact Mass494.11
IUPAC Name5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCl.O=C1CCc2c(cccc2N2CCN(CC(O)CNc3ccc(Br)cc3)CC2)N1
InChIInChI=1S/C22H27BrN4O2.ClH/c23-16-4-6-17(7-5-16)24-14-18(28)15-26-10-12-27(13-11-26)21-3-1-2-20-19(21)8-9-22(29)25-20;/h1-7,18,24,28H,8-15H2,(H,25,29);1H
InChIKeyLJVGAOIOAWQBIE-UHFFFAOYSA-N
XLogP3.35
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.85
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (CID 155533868) is 5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is Cl.O=C1CCc2c(cccc2N2CCN(CC(O)CNc3ccc(Br)cc3)CC2)N1.
What is the InChIKey of 5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is LJVGAOIOAWQBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O2.ClH/c23-16-4-6-17(7-5-16)24-14-18(28)15-26-10-12-27(13-11-26)21-3-1-2-20-19(21)8-9-22(29)25-20;/h1-7,18,24,28H,8-15H2,(H,25,29);1H.
What are the key properties of 5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 495.85 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(4-bromoanilino)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 155533868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).