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

C22H39N3O2 — CID 45281038

IUPAC(6S)-6-[(2S)-butan-2-yl]-1-[[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]methyl]piperazine-2,3-dione
SMILESCC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC1CCN(CC2CCC(C)CC2)CC1
InChIInChI=1S/C22H39N3O2/c1-4-17(3)20-13-23-21(26)22(27)25(20)15-19-9-11-24(12-10-19)14-18-7-5-16(2)6-8-18/h16-20H,4-15H2,1-3H3,(H,23,26)/t16?,17-,18?,20+/m0/s1
InChIKeyUAHQYFPYBYKKJH-PAQOUXTFSA-N
MW377.57 g/mol
LogP2.90
Rot. Bonds6

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

(6S)-6-[(2S)-butan-2-yl]-1-[[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]methyl]piperazine-2,3-dione (PubChem CID 45281038) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is (6S)-6-[(2S)-butan-2-yl]-1-[[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-6-[(2S)-butan-2-yl]-1-[[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]methyl]piperazine-2,3-dione
PubChem CID45281038
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Name(6S)-6-[(2S)-butan-2-yl]-1-[[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]methyl]piperazine-2,3-dione
SMILESCC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC1CCN(CC2CCC(C)CC2)CC1
InChIInChI=1S/C22H39N3O2/c1-4-17(3)20-13-23-21(26)22(27)25(20)15-19-9-11-24(12-10-19)14-18-7-5-16(2)6-8-18/h16-20H,4-15H2,1-3H3,(H,23,26)/t16?,17-,18?,20+/m0/s1
InChIKeyUAHQYFPYBYKKJH-PAQOUXTFSA-N
XLogP2.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 52.90
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)-6-[(2S)-butan-2-yl]-1-[[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
The IUPAC name of (6S)-6-[(2S)-butan-2-yl]-1-[[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]methyl]piperazine-2,3-dione (CID 45281038) is (6S)-6-[(2S)-butan-2-yl]-1-[[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for (6S)-6-[(2S)-butan-2-yl]-1-[[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for (6S)-6-[(2S)-butan-2-yl]-1-[[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]methyl]piperazine-2,3-dione is CC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC1CCN(CC2CCC(C)CC2)CC1.
What is the InChIKey of (6S)-6-[(2S)-butan-2-yl]-1-[[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
The InChIKey is UAHQYFPYBYKKJH-PAQOUXTFSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-4-17(3)20-13-23-21(26)22(27)25(20)15-19-9-11-24(12-10-19)14-18-7-5-16(2)6-8-18/h16-20H,4-15H2,1-3H3,(H,23,26)/t16?,17-,18?,20+/m0/s1.
What are the key properties of (6S)-6-[(2S)-butan-2-yl]-1-[[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
(6S)-6-[(2S)-butan-2-yl]-1-[[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]methyl]piperazine-2,3-dione has a molecular weight of 377.57 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2S)-butan-2-yl]-1-[[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 45281038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).