4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one

C28H31N3O2 — CID 122512460

IUPAC4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESC=C1CCCCN1Cc1ccc(-c2cc(O[C@H](C)C3CNC(=O)C3)c3cccnc3c2)cc1
InChIInChI=1S/C28H31N3O2/c1-19-6-3-4-13-31(19)18-21-8-10-22(11-9-21)23-14-26-25(7-5-12-29-26)27(15-23)33-20(2)24-16-28(32)30-17-24/h5,7-12,14-15,20,24H,1,3-4,6,13,16-18H2,2H3,(H,30,32)/t20-,24?/m1/s1
InChIKeyYOQHRQMRBBBPCX-CGHJUBPDSA-N
MW441.58 g/mol
LogP5.30
Rot. Bonds6

About 4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one

4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 122512460) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
PubChem CID122512460
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESC=C1CCCCN1Cc1ccc(-c2cc(O[C@H](C)C3CNC(=O)C3)c3cccnc3c2)cc1
InChIInChI=1S/C28H31N3O2/c1-19-6-3-4-13-31(19)18-21-8-10-22(11-9-21)23-14-26-25(7-5-12-29-26)27(15-23)33-20(2)24-16-28(32)30-17-24/h5,7-12,14-15,20,24H,1,3-4,6,13,16-18H2,2H3,(H,30,32)/t20-,24?/m1/s1
InChIKeyYOQHRQMRBBBPCX-CGHJUBPDSA-N
XLogP5.30
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one (CID 122512460) is 4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one is C=C1CCCCN1Cc1ccc(-c2cc(O[C@H](C)C3CNC(=O)C3)c3cccnc3c2)cc1.
What is the InChIKey of 4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is YOQHRQMRBBBPCX-CGHJUBPDSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-19-6-3-4-13-31(19)18-21-8-10-22(11-9-21)23-14-26-25(7-5-12-29-26)27(15-23)33-20(2)24-16-28(32)30-17-24/h5,7-12,14-15,20,24H,1,3-4,6,13,16-18H2,2H3,(H,30,32)/t20-,24?/m1/s1.
What are the key properties of 4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 441.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[7-[4-[(2-methylidenepiperidin-1-yl)methyl]phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 122512460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).