(5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one

C22H33N3O2 — CID 97254808

IUPAC(5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one
SMILESCC(C)c1ccc(CN2CCN(C(=O)CC[C@]3(C)CCC(=O)N3)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-17(2)19-6-4-18(5-7-19)16-24-12-14-25(15-13-24)21(27)9-11-22(3)10-8-20(26)23-22/h4-7,17H,8-16H2,1-3H3,(H,23,26)/t22-/m0/s1
InChIKeyJFEVFSPLRMECID-QFIPXVFZSA-N
MW371.53 g/mol
LogP2.90
Rot. Bonds6

About (5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one

(5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one (PubChem CID 97254808) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one
PubChem CID97254808
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name(5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one
SMILESCC(C)c1ccc(CN2CCN(C(=O)CC[C@]3(C)CCC(=O)N3)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-17(2)19-6-4-18(5-7-19)16-24-12-14-25(15-13-24)21(27)9-11-22(3)10-8-20(26)23-22/h4-7,17H,8-16H2,1-3H3,(H,23,26)/t22-/m0/s1
InChIKeyJFEVFSPLRMECID-QFIPXVFZSA-N
XLogP2.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one (CID 97254808) is (5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one is CC(C)c1ccc(CN2CCN(C(=O)CC[C@]3(C)CCC(=O)N3)CC2)cc1.
What is the InChIKey of (5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one?
The InChIKey is JFEVFSPLRMECID-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-17(2)19-6-4-18(5-7-19)16-24-12-14-25(15-13-24)21(27)9-11-22(3)10-8-20(26)23-22/h4-7,17H,8-16H2,1-3H3,(H,23,26)/t22-/m0/s1.
What are the key properties of (5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one?
(5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one has a molecular weight of 371.53 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 97254808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).