1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one

C28H33N3O2 — CID 10216873

IUPAC1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCC5=O)c4)CC3)cccc2n1
InChIInChI=1S/C28H33N3O2/c1-21-10-11-25-26(29-21)7-3-8-27(25)33-18-17-30-15-12-22(13-16-30)19-23-5-2-6-24(20-23)31-14-4-9-28(31)32/h2-3,5-8,10-11,20,22H,4,9,12-19H2,1H3
InChIKeyCMGCUKSVHPVYFF-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.00
Rot. Bonds7

About 1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one

1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one (PubChem CID 10216873) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one
PubChem CID10216873
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCC5=O)c4)CC3)cccc2n1
InChIInChI=1S/C28H33N3O2/c1-21-10-11-25-26(29-21)7-3-8-27(25)33-18-17-30-15-12-22(13-16-30)19-23-5-2-6-24(20-23)31-14-4-9-28(31)32/h2-3,5-8,10-11,20,22H,4,9,12-19H2,1H3
InChIKeyCMGCUKSVHPVYFF-UHFFFAOYSA-N
XLogP5.00
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one (CID 10216873) is 1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one is Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCC5=O)c4)CC3)cccc2n1.
What is the InChIKey of 1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is CMGCUKSVHPVYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-21-10-11-25-26(29-21)7-3-8-27(25)33-18-17-30-15-12-22(13-16-30)19-23-5-2-6-24(20-23)31-14-4-9-28(31)32/h2-3,5-8,10-11,20,22H,4,9,12-19H2,1H3.
What are the key properties of 1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one?
1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 443.59 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 10216873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).