2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile

C18H21N5O4 — CID 142955651

IUPAC2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile
SMILESCOCCN1CC2N(C(=O)CN(CC#N)N2C=O)[C@@H](c2ccccc2)C1=O
InChIInChI=1S/C18H21N5O4/c1-27-10-9-20-11-15-22(13-24)21(8-7-19)12-16(25)23(15)17(18(20)26)14-5-3-2-4-6-14/h2-6,13,15,17H,8-12H2,1H3/t15?,17-/m0/s1
InChIKeySKULRWHDKIGANZ-LWKPJOBUSA-N
MW371.40 g/mol
LogP-0.42
Rot. Bonds6

About 2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile

2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile (PubChem CID 142955651) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile
PubChem CID142955651
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile
SMILESCOCCN1CC2N(C(=O)CN(CC#N)N2C=O)[C@@H](c2ccccc2)C1=O
InChIInChI=1S/C18H21N5O4/c1-27-10-9-20-11-15-22(13-24)21(8-7-19)12-16(25)23(15)17(18(20)26)14-5-3-2-4-6-14/h2-6,13,15,17H,8-12H2,1H3/t15?,17-/m0/s1
InChIKeySKULRWHDKIGANZ-LWKPJOBUSA-N
XLogP-0.42
TPSA97.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile?
The IUPAC name of 2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile (CID 142955651) is 2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile is COCCN1CC2N(C(=O)CN(CC#N)N2C=O)[C@@H](c2ccccc2)C1=O.
What is the InChIKey of 2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile?
The InChIKey is SKULRWHDKIGANZ-LWKPJOBUSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-27-10-9-20-11-15-22(13-24)21(8-7-19)12-16(25)23(15)17(18(20)26)14-5-3-2-4-6-14/h2-6,13,15,17H,8-12H2,1H3/t15?,17-/m0/s1.
What are the key properties of 2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile?
2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile has a molecular weight of 371.40 g/mol, XLogP of -0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-1-formyl-8-(2-methoxyethyl)-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile is sourced from PubChem (CID 142955651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).