(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

C27H35N5O4 — CID 58889238

IUPAC(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
SMILESCCC[C@H]1C(=O)N([C@@H](C)c2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C27H35N5O4/c1-5-9-23-26(34)30(19(2)21-10-7-6-8-11-21)17-24-31(23)25(33)18-29(3)32(24)27(35)28-16-20-12-14-22(36-4)15-13-20/h6-8,10-15,19,23-24H,5,9,16-18H2,1-4H3,(H,28,35)/t19-,23-,24-/m0/s1
InChIKeyUGESAJXIGHODPV-IGKWTDBASA-N
MW493.61 g/mol
LogP2.99
Rot. Bonds7

About (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

(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 (PubChem CID 58889238) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58889238
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name(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
SMILESCCC[C@H]1C(=O)N([C@@H](C)c2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C27H35N5O4/c1-5-9-23-26(34)30(19(2)21-10-7-6-8-11-21)17-24-31(23)25(33)18-29(3)32(24)27(35)28-16-20-12-14-22(36-4)15-13-20/h6-8,10-15,19,23-24H,5,9,16-18H2,1-4H3,(H,28,35)/t19-,23-,24-/m0/s1
InChIKeyUGESAJXIGHODPV-IGKWTDBASA-N
XLogP2.99
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
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
(6S,9aS)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888812
(6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889430
(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)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955931
(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-benzyl-2,6-dimethyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71222272
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
(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-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889367

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H]1C(=O)N([C@@H](C)c2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of (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?
The InChIKey is UGESAJXIGHODPV-IGKWTDBASA-N. The full InChI is InChI=1S/C27H35N5O4/c1-5-9-23-26(34)30(19(2)21-10-7-6-8-11-21)17-24-31(23)25(33)18-29(3)32(24)27(35)28-16-20-12-14-22(36-4)15-13-20/h6-8,10-15,19,23-24H,5,9,16-18H2,1-4H3,(H,28,35)/t19-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.61 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58889238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).