2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate

C34H47N7O7 — CID 143145748

IUPAC2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate
SMILESC=CCOC(=O)NCCC.CNCc1ccccc1.COc1ccc(CCN2CC3N(CC2=O)C(=O)CN(CC#N)N3C=O)cc1OC
InChIInChI=1S/C19H23N5O5.C8H11N.C7H13NO2/c1-28-15-4-3-14(9-16(15)29-2)5-7-21-10-17-23(12-18(21)26)19(27)11-22(8-6-20)24(17)13-25;1-9-7-8-5-3-2-4-6-8;1-3-5-8-7(9)10-6-4-2/h3-4,9,13,17H,5,7-8,10-12H2,1-2H3;2-6,9H,7H2,1H3;4H,2-3,5-6H2,1H3,(H,8,9)
InChIKeyVMSBZDIZALPEJE-UHFFFAOYSA-N
MW665.79 g/mol
LogP2.17
Rot. Bonds13

About 2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate

2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate (PubChem CID 143145748) has the molecular formula C34H47N7O7 and a molecular weight of 665.79 g/mol. Its IUPAC name is 2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate.

Molecular Properties

Compound Name2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate
PubChem CID143145748
Molecular FormulaC34H47N7O7
Molecular Weight665.79 g/mol
Exact Mass665.35
IUPAC Name2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate
SMILESC=CCOC(=O)NCCC.CNCc1ccccc1.COc1ccc(CCN2CC3N(CC2=O)C(=O)CN(CC#N)N3C=O)cc1OC
InChIInChI=1S/C19H23N5O5.C8H11N.C7H13NO2/c1-28-15-4-3-14(9-16(15)29-2)5-7-21-10-17-23(12-18(21)26)19(27)11-22(8-6-20)24(17)13-25;1-9-7-8-5-3-2-4-6-8;1-3-5-8-7(9)10-6-4-2/h3-4,9,13,17H,5,7-8,10-12H2,1-2H3;2-6,9H,7H2,1H3;4H,2-3,5-6H2,1H3,(H,8,9)
InChIKeyVMSBZDIZALPEJE-UHFFFAOYSA-N
XLogP2.17
TPSA156.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.79
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66788149
(6S,9aS)-N-benzyl-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66788327
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
N-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145140
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(3-phenylmethoxypropyl)pyrrolidine-3-carboxamide
CID 43021963
prop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate
CID 142955927
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 43008531
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
(3R)-N-[3-[benzyl(methyl)amino]propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51868854
N-[3-[benzyl(methyl)amino]propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43052709
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 46110109
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 46110110

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate?
The IUPAC name of 2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate (CID 143145748) is 2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate.
What is the SMILES notation for 2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate?
The canonical SMILES for 2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate is C=CCOC(=O)NCCC.CNCc1ccccc1.COc1ccc(CCN2CC3N(CC2=O)C(=O)CN(CC#N)N3C=O)cc1OC.
What is the InChIKey of 2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate?
The InChIKey is VMSBZDIZALPEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5.C8H11N.C7H13NO2/c1-28-15-4-3-14(9-16(15)29-2)5-7-21-10-17-23(12-18(21)26)19(27)11-22(8-6-20)24(17)13-25;1-9-7-8-5-3-2-4-6-8;1-3-5-8-7(9)10-6-4-2/h3-4,9,13,17H,5,7-8,10-12H2,1-2H3;2-6,9H,7H2,1H3;4H,2-3,5-6H2,1H3,(H,8,9).
What are the key properties of 2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate?
2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate has a molecular weight of 665.79 g/mol, XLogP of 2.17, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate is sourced from PubChem (CID 143145748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).