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

C27H48N4O5 — CID 170355866

IUPACcyclohexylmethyl (3R,6S)-6-(4-aminobutyl)-8-(2-methylbutyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESCCC(C)CN1CC2N(C(=O)OCC3CCCCC3)O[C@H](CC(C)C)C(=O)N2[C@@H](CCCCN)C1=O
InChIInChI=1S/C27H48N4O5/c1-5-20(4)16-29-17-24-30(22(25(29)32)13-9-10-14-28)26(33)23(15-19(2)3)36-31(24)27(34)35-18-21-11-7-6-8-12-21/h19-24H,5-18,28H2,1-4H3/t20?,22-,23+,24?/m0/s1
InChIKeyLWGNLTGCRFNIJD-ITLZVLABSA-N
MW508.70 g/mol
LogP3.91
Rot. Bonds11

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

cyclohexylmethyl (3R,6S)-6-(4-aminobutyl)-8-(2-methylbutyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (PubChem CID 170355866) has the molecular formula C27H48N4O5 and a molecular weight of 508.70 g/mol. Its IUPAC name is cyclohexylmethyl (3R,6S)-6-(4-aminobutyl)-8-(2-methylbutyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl (3R,6S)-6-(4-aminobutyl)-8-(2-methylbutyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
PubChem CID170355866
Molecular FormulaC27H48N4O5
Molecular Weight508.70 g/mol
Exact Mass508.36
IUPAC Namecyclohexylmethyl (3R,6S)-6-(4-aminobutyl)-8-(2-methylbutyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESCCC(C)CN1CC2N(C(=O)OCC3CCCCC3)O[C@H](CC(C)C)C(=O)N2[C@@H](CCCCN)C1=O
InChIInChI=1S/C27H48N4O5/c1-5-20(4)16-29-17-24-30(22(25(29)32)13-9-10-14-28)26(33)23(15-19(2)3)36-31(24)27(34)35-18-21-11-7-6-8-12-21/h19-24H,5-18,28H2,1-4H3/t20?,22-,23+,24?/m0/s1
InChIKeyLWGNLTGCRFNIJD-ITLZVLABSA-N
XLogP3.91
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.70
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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
methyl (3S,6S,9aS)-6-(4-aminobutyl)-3,8-bis(cyclohexylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 170355808
benzyl (3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 169028986
3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
CID 170355884
(3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
CID 170355927
(3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
CID 170356026
(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
CID 170123031
tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate
CID 170123071
cyclohexylmethyl 2-iodobutanoate
CID 137452878
cyclohexylmethyl 2-(aminomethyl)butanoate
CID 65218100
ethane;[(E)-hex-2-enyl] 6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 142885571
5-amino-N-(cyclohexylmethyl)-2-methylpentanamide
CID 104683632

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (3R,6S)-6-(4-aminobutyl)-8-(2-methylbutyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The IUPAC name of cyclohexylmethyl (3R,6S)-6-(4-aminobutyl)-8-(2-methylbutyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (CID 170355866) is cyclohexylmethyl (3R,6S)-6-(4-aminobutyl)-8-(2-methylbutyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.
What is the SMILES notation for cyclohexylmethyl (3R,6S)-6-(4-aminobutyl)-8-(2-methylbutyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The canonical SMILES for cyclohexylmethyl (3R,6S)-6-(4-aminobutyl)-8-(2-methylbutyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is CCC(C)CN1CC2N(C(=O)OCC3CCCCC3)O[C@H](CC(C)C)C(=O)N2[C@@H](CCCCN)C1=O.
What is the InChIKey of cyclohexylmethyl (3R,6S)-6-(4-aminobutyl)-8-(2-methylbutyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The InChIKey is LWGNLTGCRFNIJD-ITLZVLABSA-N. The full InChI is InChI=1S/C27H48N4O5/c1-5-20(4)16-29-17-24-30(22(25(29)32)13-9-10-14-28)26(33)23(15-19(2)3)36-31(24)27(34)35-18-21-11-7-6-8-12-21/h19-24H,5-18,28H2,1-4H3/t20?,22-,23+,24?/m0/s1.
What are the key properties of cyclohexylmethyl (3R,6S)-6-(4-aminobutyl)-8-(2-methylbutyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
cyclohexylmethyl (3R,6S)-6-(4-aminobutyl)-8-(2-methylbutyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate has a molecular weight of 508.70 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (3R,6S)-6-(4-aminobutyl)-8-(2-methylbutyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is sourced from PubChem (CID 170355866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).