(3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione

C19H21N3O3 — CID 165422175

IUPAC(3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione
SMILESCOc1cccnc1CN1C(=O)CN(C)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H21N3O3/c1-21-13-18(23)22(12-15-17(25-2)9-6-10-20-15)16(19(21)24)11-14-7-4-3-5-8-14/h3-10,16H,11-13H2,1-2H3/t16-/m0/s1
InChIKeyLOZZKKMCFGQCRE-INIZCTEOSA-N
MW339.39 g/mol
LogP1.50
Rot. Bonds5

About (3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione

(3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione (PubChem CID 165422175) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione
PubChem CID165422175
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name(3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione
SMILESCOc1cccnc1CN1C(=O)CN(C)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H21N3O3/c1-21-13-18(23)22(12-15-17(25-2)9-6-10-20-15)16(19(21)24)11-14-7-4-3-5-8-14/h3-10,16H,11-13H2,1-2H3/t16-/m0/s1
InChIKeyLOZZKKMCFGQCRE-INIZCTEOSA-N
XLogP1.50
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione?
The IUPAC name of (3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione (CID 165422175) is (3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione?
The canonical SMILES for (3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione is COc1cccnc1CN1C(=O)CN(C)C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione?
The InChIKey is LOZZKKMCFGQCRE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-21-13-18(23)22(12-15-17(25-2)9-6-10-20-15)16(19(21)24)11-14-7-4-3-5-8-14/h3-10,16H,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione?
(3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione has a molecular weight of 339.39 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 165422175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).