3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline

C28H29F2N5O — CID 12004280

IUPAC3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline
SMILESCOc1cc(N2CCN(C3CCN(c4ccc(F)c5cc(F)cnc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C28H29F2N5O/c1-36-22-15-19-3-2-8-31-27(19)26(17-22)35-13-11-33(12-14-35)21-6-9-34(10-7-21)25-5-4-24(30)23-16-20(29)18-32-28(23)25/h2-5,8,15-18,21H,6-7,9-14H2,1H3
InChIKeyVTIKCSNWLLZXHI-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.86
Rot. Bonds4

About 3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline

3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline (PubChem CID 12004280) has the molecular formula C28H29F2N5O and a molecular weight of 489.57 g/mol. Its IUPAC name is 3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline.

Molecular Properties

Compound Name3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline
PubChem CID12004280
Molecular FormulaC28H29F2N5O
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline
SMILESCOc1cc(N2CCN(C3CCN(c4ccc(F)c5cc(F)cnc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C28H29F2N5O/c1-36-22-15-19-3-2-8-31-27(19)26(17-22)35-13-11-33(12-14-35)21-6-9-34(10-7-21)25-5-4-24(30)23-16-20(29)18-32-28(23)25/h2-5,8,15-18,21H,6-7,9-14H2,1H3
InChIKeyVTIKCSNWLLZXHI-UHFFFAOYSA-N
XLogP4.86
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline?
The IUPAC name of 3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline (CID 12004280) is 3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline.
What is the SMILES notation for 3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline?
The canonical SMILES for 3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline is COc1cc(N2CCN(C3CCN(c4ccc(F)c5cc(F)cnc45)CC3)CC2)c2ncccc2c1.
What is the InChIKey of 3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline?
The InChIKey is VTIKCSNWLLZXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O/c1-36-22-15-19-3-2-8-31-27(19)26(17-22)35-13-11-33(12-14-35)21-6-9-34(10-7-21)25-5-4-24(30)23-16-20(29)18-32-28(23)25/h2-5,8,15-18,21H,6-7,9-14H2,1H3.
What are the key properties of 3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline?
3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline has a molecular weight of 489.57 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline is sourced from PubChem (CID 12004280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).