(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

C23H31N5O4 — CID 142955768

IUPAC(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
SMILESC=C(C)[C@H]1C(=O)N(CC2CCCO2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C23H31N5O4/c1-16(2)21-22(30)26(13-18-10-7-11-32-18)14-19-27(21)20(29)15-25(3)28(19)23(31)24-12-17-8-5-4-6-9-17/h4-6,8-9,18-19,21H,1,7,10-15H2,2-3H3,(H,24,31)/t18?,19?,21-/m0/s1
InChIKeyKEKKPIWBRQGODL-GRERDSQWSA-N
MW441.53 g/mol
LogP1.18
Rot. Bonds5

About (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

(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 (PubChem CID 142955768) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142955768
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name(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
SMILESC=C(C)[C@H]1C(=O)N(CC2CCCO2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C23H31N5O4/c1-16(2)21-22(30)26(13-18-10-7-11-32-18)14-19-27(21)20(29)15-25(3)28(19)23(31)24-12-17-8-5-4-6-9-17/h4-6,8-9,18-19,21H,1,7,10-15H2,2-3H3,(H,24,31)/t18?,19?,21-/m0/s1
InChIKeyKEKKPIWBRQGODL-GRERDSQWSA-N
XLogP1.18
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889916
(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
N-benzyl-8-(cyclohexylmethyl)-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66787425
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)-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
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888076
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889790
(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)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955612
(6S,9aS)-8-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889780
(6S,9aS)-N-benzyl-8-heptyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888462
(6S,9aS)-N,6-dibenzyl-2-methyl-4,7-dioxo-8-(2-phenylmethoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889110

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@H]1C(=O)N(CC2CCCO2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is KEKKPIWBRQGODL-GRERDSQWSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-16(2)21-22(30)26(13-18-10-7-11-32-18)14-19-27(21)20(29)15-25(3)28(19)23(31)24-12-17-8-5-4-6-9-17/h4-6,8-9,18-19,21H,1,7,10-15H2,2-3H3,(H,24,31)/t18?,19?,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.53 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142955768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).