(6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C27H38FN5O3 — CID 58889027

IUPAC(6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCCC[C@H]1C(=O)N(CCC2=CCCCC2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H38FN5O3/c1-3-4-10-23-26(35)31(16-15-20-8-6-5-7-9-20)18-24-32(23)25(34)19-30(2)33(24)27(36)29-17-21-11-13-22(28)14-12-21/h8,11-14,23-24H,3-7,9-10,15-19H2,1-2H3,(H,29,36)/t23-,24-/m0/s1
InChIKeyBMCOMUSMVUPSLM-ZEQRLZLVSA-N
MW499.63 g/mol
LogP3.64
Rot. Bonds8

About (6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58889027) has the molecular formula C27H38FN5O3 and a molecular weight of 499.63 g/mol. Its IUPAC name is (6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58889027
Molecular FormulaC27H38FN5O3
Molecular Weight499.63 g/mol
Exact Mass499.30
IUPAC Name(6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCCC[C@H]1C(=O)N(CCC2=CCCCC2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H38FN5O3/c1-3-4-10-23-26(35)31(16-15-20-8-6-5-7-9-20)18-24-32(23)25(34)19-30(2)33(24)27(36)29-17-21-11-13-22(28)14-12-21/h8,11-14,23-24H,3-7,9-10,15-19H2,1-2H3,(H,29,36)/t23-,24-/m0/s1
InChIKeyBMCOMUSMVUPSLM-ZEQRLZLVSA-N
XLogP3.64
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,9aS)-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889333
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889749
(6S,9aS)-N-benzyl-6-butyl-2-ethyl-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640954
(6S)-6-butyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
CID 142956411
(6S,9aS)-6-benzyl-8-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887962
(6S,9aS)-6-butyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889094
(6S,9aS)-6-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888100
(6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71218860
(6S)-6-butyl-N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145710
(6S)-8-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956260
(6S,9aS)-N-benzyl-8-heptyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888462
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888635

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58889027) is (6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCCC[C@H]1C(=O)N(CCC2=CCCCC2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is BMCOMUSMVUPSLM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H38FN5O3/c1-3-4-10-23-26(35)31(16-15-20-8-6-5-7-9-20)18-24-32(23)25(34)19-30(2)33(24)27(36)29-17-21-11-13-22(28)14-12-21/h8,11-14,23-24H,3-7,9-10,15-19H2,1-2H3,(H,29,36)/t23-,24-/m0/s1.
What are the key properties of (6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58889027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).