4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline

C30H32F3N5O2 — CID 12004253

IUPAC4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline
SMILESCOc1cc(N2CCN(C3CCN(c4cccc5c(OC)cc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C30H32F3N5O2/c1-39-22-17-20-5-4-10-34-28(20)25(18-22)38-15-13-36(14-16-38)21-8-11-37(12-9-21)24-7-3-6-23-26(40-2)19-27(30(31,32)33)35-29(23)24/h3-7,10,17-19,21H,8-9,11-16H2,1-2H3
InChIKeyPIUQVNKFONMZAS-UHFFFAOYSA-N
MW551.61 g/mol
LogP5.61
Rot. Bonds5

About 4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline

4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline (PubChem CID 12004253) has the molecular formula C30H32F3N5O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline
PubChem CID12004253
Molecular FormulaC30H32F3N5O2
Molecular Weight551.61 g/mol
Exact Mass551.25
IUPAC Name4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline
SMILESCOc1cc(N2CCN(C3CCN(c4cccc5c(OC)cc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C30H32F3N5O2/c1-39-22-17-20-5-4-10-34-28(20)25(18-22)38-15-13-36(14-16-38)21-8-11-37(12-9-21)24-7-3-6-23-26(40-2)19-27(30(31,32)33)35-29(23)24/h3-7,10,17-19,21H,8-9,11-16H2,1-2H3
InChIKeyPIUQVNKFONMZAS-UHFFFAOYSA-N
XLogP5.61
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline?
The IUPAC name of 4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline (CID 12004253) is 4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline?
The canonical SMILES for 4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline is COc1cc(N2CCN(C3CCN(c4cccc5c(OC)cc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1.
What is the InChIKey of 4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline?
The InChIKey is PIUQVNKFONMZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c1-39-22-17-20-5-4-10-34-28(20)25(18-22)38-15-13-36(14-16-38)21-8-11-37(12-9-21)24-7-3-6-23-26(40-2)19-27(30(31,32)33)35-29(23)24/h3-7,10,17-19,21H,8-9,11-16H2,1-2H3.
What are the key properties of 4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline?
4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline has a molecular weight of 551.61 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 12004253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).