cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

C30H46N4O5 — CID 170355944

IUPACcyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESCC(C)C[C@@H]1ON(C(=O)OCC2CCCCC2)[C@H]2CN(CCc3ccccc3)C(=O)[C@H](CCCCN)N2C1=O
InChIInChI=1S/C30H46N4O5/c1-22(2)19-26-29(36)33-25(15-9-10-17-31)28(35)32(18-16-23-11-5-3-6-12-23)20-27(33)34(39-26)30(37)38-21-24-13-7-4-8-14-24/h3,5-6,11-12,22,24-27H,4,7-10,13-21,31H2,1-2H3/t25-,26-,27-/m0/s1
InChIKeyCRGLPWHYJZMAHF-QKDODKLFSA-N
MW542.72 g/mol
LogP4.10
Rot. Bonds11

About cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (PubChem CID 170355944) has the molecular formula C30H46N4O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
PubChem CID170355944
Molecular FormulaC30H46N4O5
Molecular Weight542.72 g/mol
Exact Mass542.35
IUPAC Namecyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESCC(C)C[C@@H]1ON(C(=O)OCC2CCCCC2)[C@H]2CN(CCc3ccccc3)C(=O)[C@H](CCCCN)N2C1=O
InChIInChI=1S/C30H46N4O5/c1-22(2)19-26-29(36)33-25(15-9-10-17-31)28(35)32(18-16-23-11-5-3-6-12-23)20-27(33)34(39-26)30(37)38-21-24-13-7-4-8-14-24/h3,5-6,11-12,22,24-27H,4,7-10,13-21,31H2,1-2H3/t25-,26-,27-/m0/s1
InChIKeyCRGLPWHYJZMAHF-QKDODKLFSA-N
XLogP4.10
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The IUPAC name of cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (CID 170355944) is cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.
What is the SMILES notation for cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The canonical SMILES for cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is CC(C)C[C@@H]1ON(C(=O)OCC2CCCCC2)[C@H]2CN(CCc3ccccc3)C(=O)[C@H](CCCCN)N2C1=O.
What is the InChIKey of cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The InChIKey is CRGLPWHYJZMAHF-QKDODKLFSA-N. The full InChI is InChI=1S/C30H46N4O5/c1-22(2)19-26-29(36)33-25(15-9-10-17-31)28(35)32(18-16-23-11-5-3-6-12-23)20-27(33)34(39-26)30(37)38-21-24-13-7-4-8-14-24/h3,5-6,11-12,22,24-27H,4,7-10,13-21,31H2,1-2H3/t25-,26-,27-/m0/s1.
What are the key properties of cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate has a molecular weight of 542.72 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is sourced from PubChem (CID 170355944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).