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

C28H29N5O4 — CID 58888550

IUPAC(6S,9aS)-N-benzyl-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCOCCN1C[C@H]2N(C(=O)CN(CC#C)N2C(=O)NCc2ccccc2)[C@@H](c2ccccc2)C1=O
InChIInChI=1S/C28H29N5O4/c1-3-15-31-21-25(34)32-24(33(31)28(36)29-19-22-11-7-5-8-12-22)20-30(16-18-37-17-4-2)27(35)26(32)23-13-9-6-10-14-23/h1-2,5-14,24,26H,15-21H2,(H,29,36)/t24-,26-/m0/s1
InChIKeyIFLDJUCVJHFGRM-AHWVRZQESA-N
MW499.57 g/mol
LogP1.45
Rot. Bonds8

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

(6S,9aS)-N-benzyl-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58888550) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-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-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58888550
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name(6S,9aS)-N-benzyl-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCOCCN1C[C@H]2N(C(=O)CN(CC#C)N2C(=O)NCc2ccccc2)[C@@H](c2ccccc2)C1=O
InChIInChI=1S/C28H29N5O4/c1-3-15-31-21-25(34)32-24(33(31)28(36)29-19-22-11-7-5-8-12-22)20-30(16-18-37-17-4-2)27(35)26(32)23-13-9-6-10-14-23/h1-2,5-14,24,26H,15-21H2,(H,29,36)/t24-,26-/m0/s1
InChIKeyIFLDJUCVJHFGRM-AHWVRZQESA-N
XLogP1.45
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 88871047
2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58889850
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887933
(6S,9aS)-N,6-dibenzyl-8-(3-methoxypropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888271
(6S,9aS)-N-benzyl-8-[2-[(3-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-(2-oxopropyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 88884918
(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,9aS)-N,6-dibenzyl-8-(2-benzylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889343
(6S)-N-benzyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-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 59204533
(6S,9aS)-N,6-dibenzyl-8-butyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887919
(6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889636
(6S,9aS)-N-benzyl-4,7-dioxo-8-(3-phenylpropyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889668

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-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-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58888550) is (6S,9aS)-N-benzyl-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-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-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-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-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C#CCOCCN1C[C@H]2N(C(=O)CN(CC#C)N2C(=O)NCc2ccccc2)[C@@H](c2ccccc2)C1=O.
What is the InChIKey of (6S,9aS)-N-benzyl-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is IFLDJUCVJHFGRM-AHWVRZQESA-N. The full InChI is InChI=1S/C28H29N5O4/c1-3-15-31-21-25(34)32-24(33(31)28(36)29-19-22-11-7-5-8-12-22)20-30(16-18-37-17-4-2)27(35)26(32)23-13-9-6-10-14-23/h1-2,5-14,24,26H,15-21H2,(H,29,36)/t24-,26-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58888550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).