prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate

C28H40N6O6 — CID 70640721

IUPACprop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
SMILESC=CCOC(=O)NCCC[C@H]1C(=O)N(CC2CCCO2)C[C@H]2N1C(=O)CN(CC)N2C(=O)NCc1ccccc1
InChIInChI=1S/C28H40N6O6/c1-3-15-40-28(38)29-14-8-13-23-26(36)31(18-22-12-9-16-39-22)19-24-33(23)25(35)20-32(4-2)34(24)27(37)30-17-21-10-6-5-7-11-21/h3,5-7,10-11,22-24H,1,4,8-9,12-20H2,2H3,(H,29,38)(H,30,37)/t22?,23-,24-/m0/s1
InChIKeyFOPIYCJIQFJOIF-VYCPFJESSA-N
MW556.66 g/mol
LogP1.69
Rot. Bonds11

About prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate

prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate (PubChem CID 70640721) has the molecular formula C28H40N6O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
PubChem CID70640721
Molecular FormulaC28H40N6O6
Molecular Weight556.66 g/mol
Exact Mass556.30
IUPAC Nameprop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
SMILESC=CCOC(=O)NCCC[C@H]1C(=O)N(CC2CCCO2)C[C@H]2N1C(=O)CN(CC)N2C(=O)NCc1ccccc1
InChIInChI=1S/C28H40N6O6/c1-3-15-40-28(38)29-14-8-13-23-26(36)31(18-22-12-9-16-39-22)19-24-33(23)25(35)20-32(4-2)34(24)27(37)30-17-21-10-6-5-7-11-21/h3,5-7,10-11,22-24H,1,4,8-9,12-20H2,2H3,(H,29,38)(H,30,37)/t22?,23-,24-/m0/s1
InChIKeyFOPIYCJIQFJOIF-VYCPFJESSA-N
XLogP1.69
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate with MolForge

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Related Compounds

prop-2-enyl N-[3-[(6S)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 142956486
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-cyclopentyl-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 70640897
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-hexyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58889912
prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 142956441
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2-chlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58887892
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58887686
prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888785
(6S,9aS)-6-butyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889882
prop-2-enyl N-[3-[(6S,9aS)-8-(3,3-diphenylpropyl)-2-methyl-1-[(4-methylphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888598
prop-2-enyl N-[3-[(6S)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(2-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 143145747
prop-2-enyl N-[3-[(6S,9aS)-8-[(4-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888184
(6S)-N-benzyl-2-methyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955768

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?
The IUPAC name of prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate (CID 70640721) is prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?
The canonical SMILES for prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate is C=CCOC(=O)NCCC[C@H]1C(=O)N(CC2CCCO2)C[C@H]2N1C(=O)CN(CC)N2C(=O)NCc1ccccc1.
What is the InChIKey of prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?
The InChIKey is FOPIYCJIQFJOIF-VYCPFJESSA-N. The full InChI is InChI=1S/C28H40N6O6/c1-3-15-40-28(38)29-14-8-13-23-26(36)31(18-22-12-9-16-39-22)19-24-33(23)25(35)20-32(4-2)34(24)27(37)30-17-21-10-6-5-7-11-21/h3,5-7,10-11,22-24H,1,4,8-9,12-20H2,2H3,(H,29,38)(H,30,37)/t22?,23-,24-/m0/s1.
What are the key properties of prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate has a molecular weight of 556.66 g/mol, XLogP of 1.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate is sourced from PubChem (CID 70640721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).