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

C26H44N4O5 — CID 170355808

IUPACmethyl (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
SMILESCOC(=O)N1O[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC1CCCCC1)C(=O)[C@@H]2CCCCN
InChIInChI=1S/C26H44N4O5/c1-34-26(33)30-23-18-28(17-20-12-6-3-7-13-20)24(31)21(14-8-9-15-27)29(23)25(32)22(35-30)16-19-10-4-2-5-11-19/h19-23H,2-18,27H2,1H3/t21-,22-,23-/m0/s1
InChIKeyUCBKXVHQNNPAAP-VABKMULXSA-N
MW492.66 g/mol
LogP3.41
Rot. Bonds8

About 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

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 (PubChem CID 170355808) has the molecular formula C26H44N4O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID170355808
Molecular FormulaC26H44N4O5
Molecular Weight492.66 g/mol
Exact Mass492.33
IUPAC Namemethyl (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
SMILESCOC(=O)N1O[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC1CCCCC1)C(=O)[C@@H]2CCCCN
InChIInChI=1S/C26H44N4O5/c1-34-26(33)30-23-18-28(17-20-12-6-3-7-13-20)24(31)21(14-8-9-15-27)29(23)25(32)22(35-30)16-19-10-4-2-5-11-19/h19-23H,2-18,27H2,1H3/t21-,22-,23-/m0/s1
InChIKeyUCBKXVHQNNPAAP-VABKMULXSA-N
XLogP3.41
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143146028
N-(3-aminopropyl)-2-cycloheptyl-N-methylacetamide
CID 115737510
(2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 10141235
6-amino-N-(cyclohexylmethyl)hexanamide
CID 43371592
5-amino-N-(cyclohexylmethyl)-2-methylpentanamide
CID 104683632
3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide
CID 170122113
4-cyclohexylbutan-1-amine;hydrochloride
CID 67665513
6-cyclohexylhexan-1-amine
CID 19875455
2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid
CID 164549422
(1R,5S)-7-(cyclopentylmethyl)-2-(2-methoxyacetyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118277

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1O[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC1CCCCC1)C(=O)[C@@H]2CCCCN.
What is the InChIKey of 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?
The InChIKey is UCBKXVHQNNPAAP-VABKMULXSA-N. The full InChI is InChI=1S/C26H44N4O5/c1-34-26(33)30-23-18-28(17-20-12-6-3-7-13-20)24(31)21(14-8-9-15-27)29(23)25(32)22(35-30)16-19-10-4-2-5-11-19/h19-23H,2-18,27H2,1H3/t21-,22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 492.66 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170355808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).