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

C34H39N5O6 — CID 58888026

IUPAC3-[(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
SMILESCOc1ccc(CNC(=O)N2[C@H]3CN(CCC(c4ccccc4)c4ccccc4)C(=O)[C@H](CCC(=O)O)N3C(=O)CN2C)cc1
InChIInChI=1S/C34H39N5O6/c1-36-23-31(40)38-29(17-18-32(41)42)33(43)37(20-19-28(25-9-5-3-6-10-25)26-11-7-4-8-12-26)22-30(38)39(36)34(44)35-21-24-13-15-27(45-2)16-14-24/h3-16,28-30H,17-23H2,1-2H3,(H,35,44)(H,41,42)/t29-,30-/m0/s1
InChIKeyCRHYQGCBYGMPHF-KYJUHHDHSA-N
MW613.72 g/mol
LogP3.52
Rot. Bonds11

About 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

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 (PubChem CID 58888026) has the molecular formula C34H39N5O6 and a molecular weight of 613.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID58888026
Molecular FormulaC34H39N5O6
Molecular Weight613.72 g/mol
Exact Mass613.29
IUPAC Name3-[(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
SMILESCOc1ccc(CNC(=O)N2[C@H]3CN(CCC(c4ccccc4)c4ccccc4)C(=O)[C@H](CCC(=O)O)N3C(=O)CN2C)cc1
InChIInChI=1S/C34H39N5O6/c1-36-23-31(40)38-29(17-18-32(41)42)33(43)37(20-19-28(25-9-5-3-6-10-25)26-11-7-4-8-12-26)22-30(38)39(36)34(44)35-21-24-13-15-27(45-2)16-14-24/h3-16,28-30H,17-23H2,1-2H3,(H,35,44)(H,41,42)/t29-,30-/m0/s1
InChIKeyCRHYQGCBYGMPHF-KYJUHHDHSA-N
XLogP3.52
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.72
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 143145777
3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58889856
(6S,9aS)-N-benzyl-8-[(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 58889714
(6S,9aS)-6-benzyl-8-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889073
2-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888637
(6S,9aS)-6-benzyl-8-(3,3-diphenylpropyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888446
(6S,9aS)-8-hexyl-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 58887979
(6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889812
(6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1S)-1-phenylethyl]-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889238
2-[(6S,9aS)-8-butyl-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58889257
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CNC(=O)N2[C@H]3CN(CCC(c4ccccc4)c4ccccc4)C(=O)[C@H](CCC(=O)O)N3C(=O)CN2C)cc1.
What is the InChIKey of 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?
The InChIKey is CRHYQGCBYGMPHF-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H39N5O6/c1-36-23-31(40)38-29(17-18-32(41)42)33(43)37(20-19-28(25-9-5-3-6-10-25)26-11-7-4-8-12-26)22-30(38)39(36)34(44)35-21-24-13-15-27(45-2)16-14-24/h3-16,28-30H,17-23H2,1-2H3,(H,35,44)(H,41,42)/t29-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 613.72 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58888026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).