(6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C27H37N5O3 — CID 58887710

IUPAC(6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCN1CC(=O)N2[C@@H](C(C)C)C(=O)N(CC3CCCCC3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C27H37N5O3/c1-4-15-30-19-24(33)31-23(32(30)27(35)28-16-21-11-7-5-8-12-21)18-29(26(34)25(31)20(2)3)17-22-13-9-6-10-14-22/h1,5,7-8,11-12,20,22-23,25H,6,9-10,13-19H2,2-3H3,(H,28,35)/t23-,25-/m0/s1
InChIKeyOUZUFNBZWNHYSR-ZCYQVOJMSA-N
MW479.63 g/mol
LogP2.66
Rot. Bonds6

About (6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58887710) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58887710
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name(6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCN1CC(=O)N2[C@@H](C(C)C)C(=O)N(CC3CCCCC3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C27H37N5O3/c1-4-15-30-19-24(33)31-23(32(30)27(35)28-16-21-11-7-5-8-12-21)18-29(26(34)25(31)20(2)3)17-22-13-9-6-10-14-22/h1,5,7-8,11-12,20,22-23,25H,6,9-10,13-19H2,2-3H3,(H,28,35)/t23-,25-/m0/s1
InChIKeyOUZUFNBZWNHYSR-ZCYQVOJMSA-N
XLogP2.66
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Related Compounds

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
(6S,9aS)-N-benzyl-4,7-dioxo-8-(3-phenylpropyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889668
(6S,9aS)-N-benzyl-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887948
(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889330
(6S,9aS)-N-benzyl-6-butan-2-yl-8-heptyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889585
(6S,9aS)-N,8-dibenzyl-6-methyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 147440113
N-benzyl-6-[(2S)-butan-2-yl]-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 87151229
(6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887951
(6S,9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-butan-2-yl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887732
(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-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
(6S,9aS)-N,6-dibenzyl-8-butyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887919

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58887710) is (6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-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-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C#CCN1CC(=O)N2[C@@H](C(C)C)C(=O)N(CC3CCCCC3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is OUZUFNBZWNHYSR-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-4-15-30-19-24(33)31-23(32(30)27(35)28-16-21-11-7-5-8-12-21)18-29(26(34)25(31)20(2)3)17-22-13-9-6-10-14-22/h1,5,7-8,11-12,20,22-23,25H,6,9-10,13-19H2,2-3H3,(H,28,35)/t23-,25-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 479.63 g/mol, XLogP of 2.66, 6 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-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58887710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).