[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate

C33H37FN2O5 — CID 58505035

IUPAC[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate
SMILESCOc1cc(OC(=O)N2CCC(O)CC2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C33H37FN2O5/c1-20-6-7-22(34)16-29(20)40-19-27-25(10-11-28-31(27)21(2)18-33(3,4)35-28)26-9-8-24(17-30(26)39-5)41-32(38)36-14-12-23(37)13-15-36/h6-11,16-18,23,35,37H,12-15,19H2,1-5H3
InChIKeyVKZXPKIQIHZKBZ-UHFFFAOYSA-N
MW560.67 g/mol
LogP6.95
Rot. Bonds6

About [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate (PubChem CID 58505035) has the molecular formula C33H37FN2O5 and a molecular weight of 560.67 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate
PubChem CID58505035
Molecular FormulaC33H37FN2O5
Molecular Weight560.67 g/mol
Exact Mass560.27
IUPAC Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate
SMILESCOc1cc(OC(=O)N2CCC(O)CC2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C33H37FN2O5/c1-20-6-7-22(34)16-29(20)40-19-27-25(10-11-28-31(27)21(2)18-33(3,4)35-28)26-9-8-24(17-30(26)39-5)41-32(38)36-14-12-23(37)13-15-36/h6-11,16-18,23,35,37H,12-15,19H2,1-5H3
InChIKeyVKZXPKIQIHZKBZ-UHFFFAOYSA-N
XLogP6.95
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate?
The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate (CID 58505035) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate is COc1cc(OC(=O)N2CCC(O)CC2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.
What is the InChIKey of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate?
The InChIKey is VKZXPKIQIHZKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN2O5/c1-20-6-7-22(34)16-29(20)40-19-27-25(10-11-28-31(27)21(2)18-33(3,4)35-28)26-9-8-24(17-30(26)39-5)41-32(38)36-14-12-23(37)13-15-36/h6-11,16-18,23,35,37H,12-15,19H2,1-5H3.
What are the key properties of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate?
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate has a molecular weight of 560.67 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 58505035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).