(6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione

C20H37N3O2 — CID 45281051

IUPAC(6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CNC(=O)C(=O)N1CC1CCN(CCC(C)(C)C)CC1
InChIInChI=1S/C20H37N3O2/c1-15(2)12-17-13-21-18(24)19(25)23(17)14-16-6-9-22(10-7-16)11-8-20(3,4)5/h15-17H,6-14H2,1-5H3,(H,21,24)/t17-/m0/s1
InChIKeyZGAKKXXDDSEZHD-KRWDZBQOSA-N
MW351.54 g/mol
LogP2.51
Rot. Bonds6

About (6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione

(6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione (PubChem CID 45281051) has the molecular formula C20H37N3O2 and a molecular weight of 351.54 g/mol. Its IUPAC name is (6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione
PubChem CID45281051
Molecular FormulaC20H37N3O2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Name(6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CNC(=O)C(=O)N1CC1CCN(CCC(C)(C)C)CC1
InChIInChI=1S/C20H37N3O2/c1-15(2)12-17-13-21-18(24)19(25)23(17)14-16-6-9-22(10-7-16)11-8-20(3,4)5/h15-17H,6-14H2,1-5H3,(H,21,24)/t17-/m0/s1
InChIKeyZGAKKXXDDSEZHD-KRWDZBQOSA-N
XLogP2.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione?
The IUPAC name of (6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione (CID 45281051) is (6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione.
What is the SMILES notation for (6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione?
The canonical SMILES for (6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione is CC(C)C[C@H]1CNC(=O)C(=O)N1CC1CCN(CCC(C)(C)C)CC1.
What is the InChIKey of (6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione?
The InChIKey is ZGAKKXXDDSEZHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H37N3O2/c1-15(2)12-17-13-21-18(24)19(25)23(17)14-16-6-9-22(10-7-16)11-8-20(3,4)5/h15-17H,6-14H2,1-5H3,(H,21,24)/t17-/m0/s1.
What are the key properties of (6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione?
(6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione has a molecular weight of 351.54 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione is sourced from PubChem (CID 45281051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).