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

C28H32BrN5O3 — CID 58888340

IUPAC(6S,9aS)-N-benzyl-8-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCN1CC(=O)N2[C@@H](CC(C)C)C(=O)N(Cc3cccc(Br)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C28H32BrN5O3/c1-4-13-32-19-26(35)33-24(14-20(2)3)27(36)31(17-22-11-8-12-23(29)15-22)18-25(33)34(32)28(37)30-16-21-9-6-5-7-10-21/h1,5-12,15,20,24-25H,13-14,16-19H2,2-3H3,(H,30,37)/t24-,25-/m0/s1
InChIKeyLADZTLHOBAWMLT-DQEYMECFSA-N
MW566.50 g/mol
LogP3.44
Rot. Bonds7

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

(6S,9aS)-N-benzyl-8-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58888340) has the molecular formula C28H32BrN5O3 and a molecular weight of 566.50 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-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-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58888340
Molecular FormulaC28H32BrN5O3
Molecular Weight566.50 g/mol
Exact Mass565.17
IUPAC Name(6S,9aS)-N-benzyl-8-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCN1CC(=O)N2[C@@H](CC(C)C)C(=O)N(Cc3cccc(Br)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C28H32BrN5O3/c1-4-13-32-19-26(35)33-24(14-20(2)3)27(36)31(17-22-11-8-12-23(29)15-22)18-25(33)34(32)28(37)30-16-21-9-6-5-7-10-21/h1,5-12,15,20,24-25H,13-14,16-19H2,2-3H3,(H,30,37)/t24-,25-/m0/s1
InChIKeyLADZTLHOBAWMLT-DQEYMECFSA-N
XLogP3.44
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 53.44
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-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-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

CID 89032735
CID 89032735
(6S,9aS)-N-benzyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889893
(6S,9aS)-N-benzyl-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889609
(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
(6S)-N,6-dibenzyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956162
(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)-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-[(3-chlorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889684
(6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889931
(6S,9aS)-N-benzyl-8-[(3-chlorophenyl)methyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889497
(6S,9aS)-N-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 87150933
(6S,9aS)-N-benzyl-8-[(4-chlorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89229234

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-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-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58888340) is (6S,9aS)-N-benzyl-8-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-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-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-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-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-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](CC(C)C)C(=O)N(Cc3cccc(Br)c3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-8-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is LADZTLHOBAWMLT-DQEYMECFSA-N. The full InChI is InChI=1S/C28H32BrN5O3/c1-4-13-32-19-26(35)33-24(14-20(2)3)27(36)31(17-22-11-8-12-23(29)15-22)18-25(33)34(32)28(37)30-16-21-9-6-5-7-10-21/h1,5-12,15,20,24-25H,13-14,16-19H2,2-3H3,(H,30,37)/t24-,25-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-8-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-8-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 566.50 g/mol, XLogP of 3.44, 7 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-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58888340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).