6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline

C28H30BrN5O — CID 12004226

IUPAC6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline
SMILESCOc1cc(N2CCN(C3CCN(c4cc(Br)cc5cccnc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C28H30BrN5O/c1-35-24-17-21-5-3-9-31-28(21)26(19-24)34-14-12-32(13-15-34)23-6-10-33(11-7-23)25-18-22(29)16-20-4-2-8-30-27(20)25/h2-5,8-9,16-19,23H,6-7,10-15H2,1H3
InChIKeyPOCSVEHDZIFYRI-UHFFFAOYSA-N
MW532.49 g/mol
LogP5.35
Rot. Bonds4

About 6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline

6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline (PubChem CID 12004226) has the molecular formula C28H30BrN5O and a molecular weight of 532.49 g/mol. Its IUPAC name is 6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline.

Molecular Properties

Compound Name6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline
PubChem CID12004226
Molecular FormulaC28H30BrN5O
Molecular Weight532.49 g/mol
Exact Mass531.16
IUPAC Name6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline
SMILESCOc1cc(N2CCN(C3CCN(c4cc(Br)cc5cccnc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C28H30BrN5O/c1-35-24-17-21-5-3-9-31-28(21)26(19-24)34-14-12-32(13-15-34)23-6-10-33(11-7-23)25-18-22(29)16-20-4-2-8-30-27(20)25/h2-5,8-9,16-19,23H,6-7,10-15H2,1H3
InChIKeyPOCSVEHDZIFYRI-UHFFFAOYSA-N
XLogP5.35
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline?
The IUPAC name of 6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline (CID 12004226) is 6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline.
What is the SMILES notation for 6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline?
The canonical SMILES for 6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline is COc1cc(N2CCN(C3CCN(c4cc(Br)cc5cccnc45)CC3)CC2)c2ncccc2c1.
What is the InChIKey of 6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline?
The InChIKey is POCSVEHDZIFYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN5O/c1-35-24-17-21-5-3-9-31-28(21)26(19-24)34-14-12-32(13-15-34)23-6-10-33(11-7-23)25-18-22(29)16-20-4-2-8-30-27(20)25/h2-5,8-9,16-19,23H,6-7,10-15H2,1H3.
What are the key properties of 6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline?
6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline has a molecular weight of 532.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline is sourced from PubChem (CID 12004226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).