1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one

C23H26BrN3O2 — CID 10766202

IUPAC1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one
SMILESCOc1cccc2c1ccc(=O)n2CCCN1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C23H26BrN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-10,17H,4,11-16H2,1H3
InChIKeyKECHNCCVTCFJHA-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.98
Rot. Bonds6

About 1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one

1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one (PubChem CID 10766202) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is 1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one.

Molecular Properties

Compound Name1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one
PubChem CID10766202
Molecular FormulaC23H26BrN3O2
Molecular Weight456.38 g/mol
Exact Mass455.12
IUPAC Name1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one
SMILESCOc1cccc2c1ccc(=O)n2CCCN1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C23H26BrN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-10,17H,4,11-16H2,1H3
InChIKeyKECHNCCVTCFJHA-UHFFFAOYSA-N
XLogP3.98
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one?
The IUPAC name of 1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one (CID 10766202) is 1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one.
What is the SMILES notation for 1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one?
The canonical SMILES for 1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one is COc1cccc2c1ccc(=O)n2CCCN1CCN(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one?
The InChIKey is KECHNCCVTCFJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-10,17H,4,11-16H2,1H3.
What are the key properties of 1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one?
1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one has a molecular weight of 456.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5-methoxyquinolin-2-one is sourced from PubChem (CID 10766202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).