methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate

C20H26N2O2 — CID 8540042

IUPACmethyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate
SMILESCOC(=O)c1c(CN2C[C@H](C)C[C@@H](C)C2)nc2ccccc2c1C
InChIInChI=1S/C20H26N2O2/c1-13-9-14(2)11-22(10-13)12-18-19(20(23)24-4)15(3)16-7-5-6-8-17(16)21-18/h5-8,13-14H,9-12H2,1-4H3/t13-,14-/m1/s1
InChIKeyAREZTGSFUVYRCA-ZIAGYGMSSA-N
MW326.44 g/mol
LogP3.81
Rot. Bonds3

About methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate

methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate (PubChem CID 8540042) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate
PubChem CID8540042
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Namemethyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate
SMILESCOC(=O)c1c(CN2C[C@H](C)C[C@@H](C)C2)nc2ccccc2c1C
InChIInChI=1S/C20H26N2O2/c1-13-9-14(2)11-22(10-13)12-18-19(20(23)24-4)15(3)16-7-5-6-8-17(16)21-18/h5-8,13-14H,9-12H2,1-4H3/t13-,14-/m1/s1
InChIKeyAREZTGSFUVYRCA-ZIAGYGMSSA-N
XLogP3.81
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate (CID 8540042) is methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate is COC(=O)c1c(CN2C[C@H](C)C[C@@H](C)C2)nc2ccccc2c1C.
What is the InChIKey of methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate?
The InChIKey is AREZTGSFUVYRCA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-13-9-14(2)11-22(10-13)12-18-19(20(23)24-4)15(3)16-7-5-6-8-17(16)21-18/h5-8,13-14H,9-12H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate?
methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 8540042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).