(6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde

C19H26N4O4 — CID 143146047

IUPAC(6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
SMILESCOCCCN1CC2N(C(=O)CN(C)N2C=O)[C@@H](C2C=CC=CC=C2)C1=O
InChIInChI=1S/C19H26N4O4/c1-20-13-17(25)23-16(22(20)14-24)12-21(10-7-11-27-2)19(26)18(23)15-8-5-3-4-6-9-15/h3-6,8-9,14-16,18H,7,10-13H2,1-2H3/t16?,18-/m0/s1
InChIKeyYKCCRIHAFZVMPB-DAFXYXGESA-N
MW374.44 g/mol
LogP0.01
Rot. Bonds6

About (6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde

(6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde (PubChem CID 143146047) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde.

Molecular Properties

Compound Name(6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
PubChem CID143146047
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name(6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
SMILESCOCCCN1CC2N(C(=O)CN(C)N2C=O)[C@@H](C2C=CC=CC=C2)C1=O
InChIInChI=1S/C19H26N4O4/c1-20-13-17(25)23-16(22(20)14-24)12-21(10-7-11-27-2)19(26)18(23)15-8-5-3-4-6-9-15/h3-6,8-9,14-16,18H,7,10-13H2,1-2H3/t16?,18-/m0/s1
InChIKeyYKCCRIHAFZVMPB-DAFXYXGESA-N
XLogP0.01
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde?
The IUPAC name of (6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde (CID 143146047) is (6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde.
What is the SMILES notation for (6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde?
The canonical SMILES for (6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde is COCCCN1CC2N(C(=O)CN(C)N2C=O)[C@@H](C2C=CC=CC=C2)C1=O.
What is the InChIKey of (6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde?
The InChIKey is YKCCRIHAFZVMPB-DAFXYXGESA-N. The full InChI is InChI=1S/C19H26N4O4/c1-20-13-17(25)23-16(22(20)14-24)12-21(10-7-11-27-2)19(26)18(23)15-8-5-3-4-6-9-15/h3-6,8-9,14-16,18H,7,10-13H2,1-2H3/t16?,18-/m0/s1.
What are the key properties of (6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde?
(6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde has a molecular weight of 374.44 g/mol, XLogP of 0.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde is sourced from PubChem (CID 143146047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).