7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol

C21H22BrN3O2 — CID 171541814

IUPAC7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol
SMILESCOc1ccc(N2CCN(Cc3cc(Br)c(O)c4ncccc34)CC2)cc1
InChIInChI=1S/C21H22BrN3O2/c1-27-17-6-4-16(5-7-17)25-11-9-24(10-12-25)14-15-13-19(22)21(26)20-18(15)3-2-8-23-20/h2-8,13,26H,9-12,14H2,1H3
InChIKeyOHUKDCKPMSSANN-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.03
Rot. Bonds4

About 7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol

7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol (PubChem CID 171541814) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol
PubChem CID171541814
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol
SMILESCOc1ccc(N2CCN(Cc3cc(Br)c(O)c4ncccc34)CC2)cc1
InChIInChI=1S/C21H22BrN3O2/c1-27-17-6-4-16(5-7-17)25-11-9-24(10-12-25)14-15-13-19(22)21(26)20-18(15)3-2-8-23-20/h2-8,13,26H,9-12,14H2,1H3
InChIKeyOHUKDCKPMSSANN-UHFFFAOYSA-N
XLogP4.03
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol?
The IUPAC name of 7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol (CID 171541814) is 7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol.
What is the SMILES notation for 7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol?
The canonical SMILES for 7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol is COc1ccc(N2CCN(Cc3cc(Br)c(O)c4ncccc34)CC2)cc1.
What is the InChIKey of 7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol?
The InChIKey is OHUKDCKPMSSANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-27-17-6-4-16(5-7-17)25-11-9-24(10-12-25)14-15-13-19(22)21(26)20-18(15)3-2-8-23-20/h2-8,13,26H,9-12,14H2,1H3.
What are the key properties of 7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol?
7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol has a molecular weight of 428.33 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol is sourced from PubChem (CID 171541814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).