methyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate

C27H21F2N3O3 — CID 176911236

IUPACmethyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(=O)CC4)c3c2)n1
InChIInChI=1S/C27H21F2N3O3/c1-35-27(34)25-4-2-3-23(31-25)16-5-6-24-21(13-16)26(32-9-7-20(33)8-10-32)22(15-30-24)17-11-18(28)14-19(29)12-17/h2-6,11-15H,7-10H2,1H3
InChIKeyPNBYGQXZCGXCBE-UHFFFAOYSA-N
MW473.48 g/mol
LogP5.20
Rot. Bonds4

About methyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate

methyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate (PubChem CID 176911236) has the molecular formula C27H21F2N3O3 and a molecular weight of 473.48 g/mol. Its IUPAC name is methyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate
PubChem CID176911236
Molecular FormulaC27H21F2N3O3
Molecular Weight473.48 g/mol
Exact Mass473.16
IUPAC Namemethyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(=O)CC4)c3c2)n1
InChIInChI=1S/C27H21F2N3O3/c1-35-27(34)25-4-2-3-23(31-25)16-5-6-24-21(13-16)26(32-9-7-20(33)8-10-32)22(15-30-24)17-11-18(28)14-19(29)12-17/h2-6,11-15H,7-10H2,1H3
InChIKeyPNBYGQXZCGXCBE-UHFFFAOYSA-N
XLogP5.20
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate (CID 176911236) is methyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(=O)CC4)c3c2)n1.
What is the InChIKey of methyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate?
The InChIKey is PNBYGQXZCGXCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O3/c1-35-27(34)25-4-2-3-23(31-25)16-5-6-24-21(13-16)26(32-9-7-20(33)8-10-32)22(15-30-24)17-11-18(28)14-19(29)12-17/h2-6,11-15H,7-10H2,1H3.
What are the key properties of methyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate?
methyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate has a molecular weight of 473.48 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(3,5-difluorophenyl)-4-(4-oxopiperidin-1-yl)quinolin-6-yl]pyridine-2-carboxylate is sourced from PubChem (CID 176911236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).