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

C25H45N3O2 — CID 45281052

IUPAC(6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CNC(=O)C(=O)N1CC1CCN(CC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C25H45N3O2/c1-18(2)14-22-15-26-23(29)24(30)28(22)17-20-10-12-27(13-11-20)16-19-6-8-21(9-7-19)25(3,4)5/h18-22H,6-17H2,1-5H3,(H,26,29)/t19?,21?,22-/m0/s1
InChIKeySYCVEXMNKZUTFI-VTLFHKLASA-N
MW419.65 g/mol
LogP3.92
Rot. Bonds6

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

(6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione (PubChem CID 45281052) has the molecular formula C25H45N3O2 and a molecular weight of 419.65 g/mol. Its IUPAC name is (6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione
PubChem CID45281052
Molecular FormulaC25H45N3O2
Molecular Weight419.65 g/mol
Exact Mass419.35
IUPAC Name(6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CNC(=O)C(=O)N1CC1CCN(CC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C25H45N3O2/c1-18(2)14-22-15-26-23(29)24(30)28(22)17-20-10-12-27(13-11-20)16-19-6-8-21(9-7-19)25(3,4)5/h18-22H,6-17H2,1-5H3,(H,26,29)/t19?,21?,22-/m0/s1
InChIKeySYCVEXMNKZUTFI-VTLFHKLASA-N
XLogP3.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.65
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione?
The IUPAC name of (6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione (CID 45281052) is (6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione.
What is the SMILES notation for (6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione?
The canonical SMILES for (6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione is CC(C)C[C@H]1CNC(=O)C(=O)N1CC1CCN(CC2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of (6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione?
The InChIKey is SYCVEXMNKZUTFI-VTLFHKLASA-N. The full InChI is InChI=1S/C25H45N3O2/c1-18(2)14-22-15-26-23(29)24(30)28(22)17-20-10-12-27(13-11-20)16-19-6-8-21(9-7-19)25(3,4)5/h18-22H,6-17H2,1-5H3,(H,26,29)/t19?,21?,22-/m0/s1.
What are the key properties of (6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione?
(6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione has a molecular weight of 419.65 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione is sourced from PubChem (CID 45281052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).