(3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione

C15H21N3O3 — CID 165425744

IUPAC(3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione
SMILESCOCCN1CC(=O)N(Cc2cccnc2C)[C@@H](C)C1=O
InChIInChI=1S/C15H21N3O3/c1-11-13(5-4-6-16-11)9-18-12(2)15(20)17(7-8-21-3)10-14(18)19/h4-6,12H,7-10H2,1-3H3/t12-/m0/s1
InChIKeyKPEPTRDTIAKIAV-LBPRGKRZSA-N
MW291.35 g/mol
LogP0.60
Rot. Bonds5

About (3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione

(3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione (PubChem CID 165425744) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione
PubChem CID165425744
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione
SMILESCOCCN1CC(=O)N(Cc2cccnc2C)[C@@H](C)C1=O
InChIInChI=1S/C15H21N3O3/c1-11-13(5-4-6-16-11)9-18-12(2)15(20)17(7-8-21-3)10-14(18)19/h4-6,12H,7-10H2,1-3H3/t12-/m0/s1
InChIKeyKPEPTRDTIAKIAV-LBPRGKRZSA-N
XLogP0.60
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione (CID 165425744) is (3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione is COCCN1CC(=O)N(Cc2cccnc2C)[C@@H](C)C1=O.
What is the InChIKey of (3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione?
The InChIKey is KPEPTRDTIAKIAV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-13(5-4-6-16-11)9-18-12(2)15(20)17(7-8-21-3)10-14(18)19/h4-6,12H,7-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione?
(3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione has a molecular weight of 291.35 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 165425744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).