(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C26H31ClN2O4 — CID 42449550

IUPAC(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESCOc1ccc(OC2CCN(C(=O)CC[C@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)CC2)cc1
InChIInChI=1S/C26H31ClN2O4/c1-32-21-6-8-22(9-7-21)33-23-12-16-29(17-13-23)25(31)11-15-26(14-10-24(30)28-26)18-19-2-4-20(27)5-3-19/h2-9,23H,10-18H2,1H3,(H,28,30)/t26-/m0/s1
InChIKeyIRKLKGPWDTWNBN-SANMLTNESA-N
MW471.00 g/mol
LogP4.39
Rot. Bonds8

About (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 42449550) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
PubChem CID42449550
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESCOc1ccc(OC2CCN(C(=O)CC[C@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)CC2)cc1
InChIInChI=1S/C26H31ClN2O4/c1-32-21-6-8-22(9-7-21)33-23-12-16-29(17-13-23)25(31)11-15-26(14-10-24(30)28-26)18-19-2-4-20(27)5-3-19/h2-9,23H,10-18H2,1H3,(H,28,30)/t26-/m0/s1
InChIKeyIRKLKGPWDTWNBN-SANMLTNESA-N
XLogP4.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45168482
(5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42406412
5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45250215
5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 126466483
(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-(4-pyridin-3-yloxypiperidin-1-yl)propyl]pyrrolidin-2-one
CID 42438377
(5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 125176594
(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42212296
5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45220106
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45235007
(5S)-5-[3-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42406236
(5S)-5-[3-[(3S)-3-methoxypiperidin-1-yl]-3-oxopropyl]-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
CID 42372930
(5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42434770

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 42449550) is (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is COc1ccc(OC2CCN(C(=O)CC[C@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)CC2)cc1.
What is the InChIKey of (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is IRKLKGPWDTWNBN-SANMLTNESA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-32-21-6-8-22(9-7-21)33-23-12-16-29(17-13-23)25(31)11-15-26(14-10-24(30)28-26)18-19-2-4-20(27)5-3-19/h2-9,23H,10-18H2,1H3,(H,28,30)/t26-/m0/s1.
What are the key properties of (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 471.00 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 42449550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).