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

C20H23N3O4 — CID 165427693

IUPAC(3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione
SMILESCOc1ccnc(CN2C(=O)CN(C)C(=O)[C@@H]2Cc2ccccc2)c1OC
InChIInChI=1S/C20H23N3O4/c1-22-13-18(24)23(12-15-19(27-3)17(26-2)9-10-21-15)16(20(22)25)11-14-7-5-4-6-8-14/h4-10,16H,11-13H2,1-3H3/t16-/m0/s1
InChIKeyAOJJSJLKSKYADS-INIZCTEOSA-N
MW369.42 g/mol
LogP1.51
Rot. Bonds6

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

(3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione (PubChem CID 165427693) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione
PubChem CID165427693
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione
SMILESCOc1ccnc(CN2C(=O)CN(C)C(=O)[C@@H]2Cc2ccccc2)c1OC
InChIInChI=1S/C20H23N3O4/c1-22-13-18(24)23(12-15-19(27-3)17(26-2)9-10-21-15)16(20(22)25)11-14-7-5-4-6-8-14/h4-10,16H,11-13H2,1-3H3/t16-/m0/s1
InChIKeyAOJJSJLKSKYADS-INIZCTEOSA-N
XLogP1.51
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-benzyl-4-[(3-methoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione
CID 165422175
3-benzyl-4-[(4-methoxyphenyl)methyl]-1-methylpiperazine-2,5-dione
CID 171320911
(3R)-3-benzyl-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-2,5-dione
CID 165417477
(3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione
CID 165422735
(3R)-3-benzyl-4-[2-(2-ethylphenoxy)ethyl]-1-methylpiperazine-2,5-dione
CID 165423395
(3S)-3-benzyl-1-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine-2,5-dione
CID 164690480
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-methylpiperazine-2,5-dione
CID 103174519
(3S)-3-benzyl-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-methylpiperazine-2,5-dione
CID 165419607
2-benzyl-3,4-dimethoxypyridine
CID 141149610
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,6-dimethylpiperazine-2,5-dione
CID 103174320
(5S)-5-benzyl-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidine-2,4-dione
CID 10623254
(4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione
CID 10992892

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione?
The IUPAC name of (3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione (CID 165427693) is (3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione?
The canonical SMILES for (3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione is COc1ccnc(CN2C(=O)CN(C)C(=O)[C@@H]2Cc2ccccc2)c1OC.
What is the InChIKey of (3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione?
The InChIKey is AOJJSJLKSKYADS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-22-13-18(24)23(12-15-19(27-3)17(26-2)9-10-21-15)16(20(22)25)11-14-7-5-4-6-8-14/h4-10,16H,11-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione?
(3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione has a molecular weight of 369.42 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 165427693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).