3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

C22H30N2O3 — CID 70740281

IUPAC3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN3CC[C@@](O)(C4CCOCC4)[C@H](C)C3)cc2c1
InChIInChI=1S/C22H30N2O3/c1-15-3-4-20-17(11-15)12-18(21(25)23-20)14-24-8-7-22(26,16(2)13-24)19-5-9-27-10-6-19/h3-4,11-12,16,19,26H,5-10,13-14H2,1-2H3,(H,23,25)/t16-,22+/m1/s1
InChIKeyAYXBDUMLXINCMR-ZHRRBRCNSA-N
MW370.49 g/mol
LogP2.84
Rot. Bonds3

About 3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 70740281) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID70740281
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN3CC[C@@](O)(C4CCOCC4)[C@H](C)C3)cc2c1
InChIInChI=1S/C22H30N2O3/c1-15-3-4-20-17(11-15)12-18(21(25)23-20)14-24-8-7-22(26,16(2)13-24)19-5-9-27-10-6-19/h3-4,11-12,16,19,26H,5-10,13-14H2,1-2H3,(H,23,25)/t16-,22+/m1/s1
InChIKeyAYXBDUMLXINCMR-ZHRRBRCNSA-N
XLogP2.84
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 70740281) is 3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN3CC[C@@](O)(C4CCOCC4)[C@H](C)C3)cc2c1.
What is the InChIKey of 3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is AYXBDUMLXINCMR-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-15-3-4-20-17(11-15)12-18(21(25)23-20)14-24-8-7-22(26,16(2)13-24)19-5-9-27-10-6-19/h3-4,11-12,16,19,26H,5-10,13-14H2,1-2H3,(H,23,25)/t16-,22+/m1/s1.
What are the key properties of 3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?
3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 370.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 70740281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).