(3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione

C20H27N3O3 — CID 165423646

IUPAC(3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione
SMILESCc1cccc(CN2C(=O)CN(CCCN3CCCC3=O)C(=O)[C@@H]2C)c1
InChIInChI=1S/C20H27N3O3/c1-15-6-3-7-17(12-15)13-23-16(2)20(26)22(14-19(23)25)11-5-10-21-9-4-8-18(21)24/h3,6-7,12,16H,4-5,8-11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyZBQYFFQYYRUEDD-INIZCTEOSA-N
MW357.45 g/mol
LogP1.57
Rot. Bonds6

About (3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione

(3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione (PubChem CID 165423646) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione
PubChem CID165423646
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione
SMILESCc1cccc(CN2C(=O)CN(CCCN3CCCC3=O)C(=O)[C@@H]2C)c1
InChIInChI=1S/C20H27N3O3/c1-15-6-3-7-17(12-15)13-23-16(2)20(26)22(14-19(23)25)11-5-10-21-9-4-8-18(21)24/h3,6-7,12,16H,4-5,8-11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyZBQYFFQYYRUEDD-INIZCTEOSA-N
XLogP1.57
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione?
The IUPAC name of (3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione (CID 165423646) is (3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione is Cc1cccc(CN2C(=O)CN(CCCN3CCCC3=O)C(=O)[C@@H]2C)c1.
What is the InChIKey of (3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione?
The InChIKey is ZBQYFFQYYRUEDD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-15-6-3-7-17(12-15)13-23-16(2)20(26)22(14-19(23)25)11-5-10-21-9-4-8-18(21)24/h3,6-7,12,16H,4-5,8-11,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione?
(3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione has a molecular weight of 357.45 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione is sourced from PubChem (CID 165423646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).