(6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C28H35N5O3 — CID 70640833

IUPAC(6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCN1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(C3CCCCC3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C28H35N5O3/c1-2-30-20-25(34)32-24(33(30)28(36)29-18-21-12-6-3-7-13-21)19-31(23-16-10-5-11-17-23)27(35)26(32)22-14-8-4-9-15-22/h3-4,6-9,12-15,23-24,26H,2,5,10-11,16-20H2,1H3,(H,29,36)/t24-,26-/m0/s1
InChIKeyATLFQDRAYGSOCL-AHWVRZQESA-N
MW489.62 g/mol
LogP3.52
Rot. Bonds5

About (6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 70640833) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID70640833
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name(6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCN1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(C3CCCCC3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C28H35N5O3/c1-2-30-20-25(34)32-24(33(30)28(36)29-18-21-12-6-3-7-13-21)19-31(23-16-10-5-11-17-23)27(35)26(32)22-14-8-4-9-15-22/h3-4,6-9,12-15,23-24,26H,2,5,10-11,16-20H2,1H3,(H,29,36)/t24-,26-/m0/s1
InChIKeyATLFQDRAYGSOCL-AHWVRZQESA-N
XLogP3.52
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Related Compounds

(6S,9aS)-N-benzyl-6-butyl-8-cyclopentyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889234
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-cyclopentyl-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 70640897
(6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145354
(6S,9aS)-N-benzyl-8-cyclopentyl-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11561657
(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-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640892
(6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
CID 143145429
(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640819
(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-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889938
(6S,9aS)-N-benzyl-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888550
(6S)-N-benzyl-8-butyl-2-ethyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
CID 142956181

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 70640833) is (6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCN1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(C3CCCCC3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is ATLFQDRAYGSOCL-AHWVRZQESA-N. The full InChI is InChI=1S/C28H35N5O3/c1-2-30-20-25(34)32-24(33(30)28(36)29-18-21-12-6-3-7-13-21)19-31(23-16-10-5-11-17-23)27(35)26(32)22-14-8-4-9-15-22/h3-4,6-9,12-15,23-24,26H,2,5,10-11,16-20H2,1H3,(H,29,36)/t24-,26-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 70640833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).