5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline

C30H34FN5O — CID 12004223

IUPAC5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline
SMILESCOc1cc(N2CCN(C3CCN(c4ccc(F)c5c(C)cc(C)nc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C30H34FN5O/c1-20-17-21(2)33-30-26(7-6-25(31)28(20)30)35-11-8-23(9-12-35)34-13-15-36(16-14-34)27-19-24(37-3)18-22-5-4-10-32-29(22)27/h4-7,10,17-19,23H,8-9,11-16H2,1-3H3
InChIKeyGNNYYPQOLAQITN-UHFFFAOYSA-N
MW499.63 g/mol
LogP5.34
Rot. Bonds4

About 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline

5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline (PubChem CID 12004223) has the molecular formula C30H34FN5O and a molecular weight of 499.63 g/mol. Its IUPAC name is 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline.

Molecular Properties

Compound Name5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline
PubChem CID12004223
Molecular FormulaC30H34FN5O
Molecular Weight499.63 g/mol
Exact Mass499.27
IUPAC Name5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline
SMILESCOc1cc(N2CCN(C3CCN(c4ccc(F)c5c(C)cc(C)nc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C30H34FN5O/c1-20-17-21(2)33-30-26(7-6-25(31)28(20)30)35-11-8-23(9-12-35)34-13-15-36(16-14-34)27-19-24(37-3)18-22-5-4-10-32-29(22)27/h4-7,10,17-19,23H,8-9,11-16H2,1-3H3
InChIKeyGNNYYPQOLAQITN-UHFFFAOYSA-N
XLogP5.34
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline?
The IUPAC name of 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline (CID 12004223) is 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline.
What is the SMILES notation for 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline?
The canonical SMILES for 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline is COc1cc(N2CCN(C3CCN(c4ccc(F)c5c(C)cc(C)nc45)CC3)CC2)c2ncccc2c1.
What is the InChIKey of 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline?
The InChIKey is GNNYYPQOLAQITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O/c1-20-17-21(2)33-30-26(7-6-25(31)28(20)30)35-11-8-23(9-12-35)34-13-15-36(16-14-34)27-19-24(37-3)18-22-5-4-10-32-29(22)27/h4-7,10,17-19,23H,8-9,11-16H2,1-3H3.
What are the key properties of 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline?
5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline has a molecular weight of 499.63 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2,4-dimethylquinoline is sourced from PubChem (CID 12004223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).