3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid

C25H34FN5O5 — CID 58888538

IUPAC3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
SMILESCN1CC(=O)N2[C@@H](CCC(=O)O)C(=O)N(CC3CCCCC3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H34FN5O5/c1-28-16-22(32)30-20(11-12-23(33)34)24(35)29(14-18-5-3-2-4-6-18)15-21(30)31(28)25(36)27-13-17-7-9-19(26)10-8-17/h7-10,18,20-21H,2-6,11-16H2,1H3,(H,27,36)(H,33,34)/t20-,21-/m0/s1
InChIKeyYUKIAAGNDGVZOP-SFTDATJTSA-N
MW503.58 g/mol
LogP2.01
Rot. Bonds7

About 3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid

3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (PubChem CID 58888538) has the molecular formula C25H34FN5O5 and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
PubChem CID58888538
Molecular FormulaC25H34FN5O5
Molecular Weight503.58 g/mol
Exact Mass503.25
IUPAC Name3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
SMILESCN1CC(=O)N2[C@@H](CCC(=O)O)C(=O)N(CC3CCCCC3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H34FN5O5/c1-28-16-22(32)30-20(11-12-23(33)34)24(35)29(14-18-5-3-2-4-6-18)15-21(30)31(28)25(36)27-13-17-7-9-19(26)10-8-17/h7-10,18,20-21H,2-6,11-16H2,1H3,(H,27,36)(H,33,34)/t20-,21-/m0/s1
InChIKeyYUKIAAGNDGVZOP-SFTDATJTSA-N
XLogP2.01
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid with MolForge

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Related Compounds

3-[(9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 142956385
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
3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58889730
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-[(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
2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58887907
2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888638
3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888265
3-[(6S,9aS)-8-(3,3-diphenylpropyl)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888026
2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888456
(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
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3,4-dichlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888640

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?
The IUPAC name of 3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (CID 58888538) is 3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid is CN1CC(=O)N2[C@@H](CCC(=O)O)C(=O)N(CC3CCCCC3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?
The InChIKey is YUKIAAGNDGVZOP-SFTDATJTSA-N. The full InChI is InChI=1S/C25H34FN5O5/c1-28-16-22(32)30-20(11-12-23(33)34)24(35)29(14-18-5-3-2-4-6-18)15-21(30)31(28)25(36)27-13-17-7-9-19(26)10-8-17/h7-10,18,20-21H,2-6,11-16H2,1H3,(H,27,36)(H,33,34)/t20-,21-/m0/s1.
What are the key properties of 3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?
3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid has a molecular weight of 503.58 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S,9aS)-8-(cyclohexylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid is sourced from PubChem (CID 58888538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).