(3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione

C18H20N4O2 — CID 155810252

IUPAC(3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2cccnc2)[C@@H](C)C(=O)N1Cc1cccnc1
InChIInChI=1S/C18H20N4O2/c1-13-17(23)22(12-16-6-4-8-20-10-16)14(2)18(24)21(13)11-15-5-3-7-19-9-15/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyZPUVMIVDJVZWLQ-KBPBESRZSA-N
MW324.38 g/mol
LogP1.62
Rot. Bonds4

About (3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione

(3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione (PubChem CID 155810252) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione
PubChem CID155810252
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2cccnc2)[C@@H](C)C(=O)N1Cc1cccnc1
InChIInChI=1S/C18H20N4O2/c1-13-17(23)22(12-16-6-4-8-20-10-16)14(2)18(24)21(13)11-15-5-3-7-19-9-15/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyZPUVMIVDJVZWLQ-KBPBESRZSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione with MolForge

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Related Compounds

5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790
3,6-dimethyl-1-(2-pyridin-3-ylethyl)piperazine-2,5-dione
CID 64963601
3-methyl-1-(pyridin-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 64881794
4-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one
CID 20589951
2-propyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 74224086
(2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 54690051
2-pyridin-3-yl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 2732021
6-propan-2-yl-3-propyl-1-(pyridin-3-ylmethyl)piperazine-2,5-dione
CID 64872578
(6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134952389
(1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98125002
2-(pyridin-3-ylmethyl)pyridazin-3-one
CID 126857261
3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 649635

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione (CID 155810252) is (3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione is C[C@H]1C(=O)N(Cc2cccnc2)[C@@H](C)C(=O)N1Cc1cccnc1.
What is the InChIKey of (3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione?
The InChIKey is ZPUVMIVDJVZWLQ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-13-17(23)22(12-16-6-4-8-20-10-16)14(2)18(24)21(13)11-15-5-3-7-19-9-15/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione?
(3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione has a molecular weight of 324.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 155810252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).