1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate

C38H45FN2O6 — CID 25009340

IUPAC1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate
SMILESCOc1cc(OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C38H45FN2O6/c1-23-9-10-26(39)19-32(23)45-22-30-28(13-14-31-34(30)24(2)21-38(6,7)40-31)29-12-11-27(20-33(29)44-8)46-35(42)25-15-17-41(18-16-25)36(43)47-37(3,4)5/h9-14,19-21,25,40H,15-18,22H2,1-8H3
InChIKeyRNRFWOLGOLHKFJ-UHFFFAOYSA-N
MW644.78 g/mol
LogP8.55
Rot. Bonds7

About 1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate (PubChem CID 25009340) has the molecular formula C38H45FN2O6 and a molecular weight of 644.78 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate
PubChem CID25009340
Molecular FormulaC38H45FN2O6
Molecular Weight644.78 g/mol
Exact Mass644.33
IUPAC Name1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate
SMILESCOc1cc(OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C38H45FN2O6/c1-23-9-10-26(39)19-32(23)45-22-30-28(13-14-31-34(30)24(2)21-38(6,7)40-31)29-12-11-27(20-33(29)44-8)46-35(42)25-15-17-41(18-16-25)36(43)47-37(3,4)5/h9-14,19-21,25,40H,15-18,22H2,1-8H3
InChIKeyRNRFWOLGOLHKFJ-UHFFFAOYSA-N
XLogP8.55
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate (CID 25009340) is 1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate is COc1cc(OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.
What is the InChIKey of 1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate?
The InChIKey is RNRFWOLGOLHKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN2O6/c1-23-9-10-26(39)19-32(23)45-22-30-28(13-14-31-34(30)24(2)21-38(6,7)40-31)29-12-11-27(20-33(29)44-8)46-35(42)25-15-17-41(18-16-25)36(43)47-37(3,4)5/h9-14,19-21,25,40H,15-18,22H2,1-8H3.
What are the key properties of 1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate has a molecular weight of 644.78 g/mol, XLogP of 8.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 25009340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).