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

C28H40N6O7 — CID 142956486

IUPACprop-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
SMILESC=CCOC(=O)NCCC[C@H]1C(=O)N(CC2CCCO2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C28H40N6O7/c1-4-14-41-28(38)29-13-5-8-23-26(36)32(17-22-7-6-15-40-22)18-24-33(23)25(35)19-31(2)34(24)27(37)30-16-20-9-11-21(39-3)12-10-20/h4,9-12,22-24H,1,5-8,13-19H2,2-3H3,(H,29,38)(H,30,37)/t22?,23-,24?/m0/s1
InChIKeyBGMKOFCRNHWAQY-WLXPTCNVSA-N
MW572.66 g/mol
LogP1.30
Rot. Bonds11

About 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

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 (PubChem CID 142956486) has the molecular formula C28H40N6O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID142956486
Molecular FormulaC28H40N6O7
Molecular Weight572.66 g/mol
Exact Mass572.30
IUPAC Nameprop-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
SMILESC=CCOC(=O)NCCC[C@H]1C(=O)N(CC2CCCO2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C28H40N6O7/c1-4-14-41-28(38)29-13-5-8-23-26(36)32(17-22-7-6-15-40-22)18-24-33(23)25(35)19-31(2)34(24)27(37)30-16-20-9-11-21(39-3)12-10-20/h4,9-12,22-24H,1,5-8,13-19H2,2-3H3,(H,29,38)(H,30,37)/t22?,23-,24?/m0/s1
InChIKeyBGMKOFCRNHWAQY-WLXPTCNVSA-N
XLogP1.30
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-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 with MolForge

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Related Compounds

(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-[(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
prop-2-enyl N-[3-[(6S,9aS)-8-hexyl-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 58888588
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
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-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate
CID 89073294
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
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,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-pentan-3-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888764
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)NCCC[C@H]1C(=O)N(CC2CCCO2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is BGMKOFCRNHWAQY-WLXPTCNVSA-N. The full InChI is InChI=1S/C28H40N6O7/c1-4-14-41-28(38)29-13-5-8-23-26(36)32(17-22-7-6-15-40-22)18-24-33(23)25(35)19-31(2)34(24)27(37)30-16-20-9-11-21(39-3)12-10-20/h4,9-12,22-24H,1,5-8,13-19H2,2-3H3,(H,29,38)(H,30,37)/t22?,23-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 572.66 g/mol, XLogP of 1.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142956486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).