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

C29H35ClN6O5 — CID 58887892

IUPACprop-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
SMILESC=CCOC(=O)NCCC[C@H]1C(=O)N(Cc2ccccc2Cl)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C29H35ClN6O5/c1-3-16-41-29(40)31-15-9-14-24-27(38)34(18-22-12-7-8-13-23(22)30)19-25-35(24)26(37)20-33(2)36(25)28(39)32-17-21-10-5-4-6-11-21/h3-8,10-13,24-25H,1,9,14-20H2,2H3,(H,31,40)(H,32,39)/t24-,25-/m0/s1
InChIKeyDXTZPBJZSAQRDZ-DQEYMECFSA-N
MW583.09 g/mol
LogP2.97
Rot. Bonds10

About 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

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 (PubChem CID 58887892) has the molecular formula C29H35ClN6O5 and a molecular weight of 583.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID58887892
Molecular FormulaC29H35ClN6O5
Molecular Weight583.09 g/mol
Exact Mass582.24
IUPAC Nameprop-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
SMILESC=CCOC(=O)NCCC[C@H]1C(=O)N(Cc2ccccc2Cl)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C29H35ClN6O5/c1-3-16-41-29(40)31-15-9-14-24-27(38)34(18-22-12-7-8-13-23(22)30)19-25-35(24)26(37)20-33(2)36(25)28(39)32-17-21-10-5-4-6-11-21/h3-8,10-13,24-25H,1,9,14-20H2,2H3,(H,31,40)(H,32,39)/t24-,25-/m0/s1
InChIKeyDXTZPBJZSAQRDZ-DQEYMECFSA-N
XLogP2.97
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.09
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[3-[(6S)-8-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 143145855
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)-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-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,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,9aS)-N-benzyl-8-[(2-chlorophenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888946
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)-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-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
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889610
(6S,9aS)-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889250

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)NCCC[C@H]1C(=O)N(Cc2ccccc2Cl)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is DXTZPBJZSAQRDZ-DQEYMECFSA-N. The full InChI is InChI=1S/C29H35ClN6O5/c1-3-16-41-29(40)31-15-9-14-24-27(38)34(18-22-12-7-8-13-23(22)30)19-25-35(24)26(37)20-33(2)36(25)28(39)32-17-21-10-5-4-6-11-21/h3-8,10-13,24-25H,1,9,14-20H2,2H3,(H,31,40)(H,32,39)/t24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 583.09 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58887892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).