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

C28H29N5O3 — CID 58888076

IUPAC(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCN1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C28H29N5O3/c1-30-20-25(34)32-24(33(30)28(36)29-17-21-11-5-2-6-12-21)19-31(18-22-13-7-3-8-14-22)27(35)26(32)23-15-9-4-10-16-23/h2-16,24,26H,17-20H2,1H3,(H,29,36)/t24-,26-/m0/s1
InChIKeyLDXPEVIIKUAWSC-AHWVRZQESA-N
MW483.57 g/mol
LogP3.00
Rot. Bonds5

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

(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58888076) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is (6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58888076
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCN1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C28H29N5O3/c1-30-20-25(34)32-24(33(30)28(36)29-17-21-11-5-2-6-12-21)19-31(18-22-13-7-3-8-14-22)27(35)26(32)23-15-9-4-10-16-23/h2-16,24,26H,17-20H2,1H3,(H,29,36)/t24-,26-/m0/s1
InChIKeyLDXPEVIIKUAWSC-AHWVRZQESA-N
XLogP3.00
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-N,8-bis[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145404
(6S,9aS)-N-benzyl-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888739
(6S,9aS)-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889919
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889790
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889610
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887707
(6S,9aS)-8-[(2,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887845
(6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888509
(6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
CID 143145429
(6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888561
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
(6S)-N,6-dibenzyl-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956777

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58888076) is (6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CN1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is LDXPEVIIKUAWSC-AHWVRZQESA-N. The full InChI is InChI=1S/C28H29N5O3/c1-30-20-25(34)32-24(33(30)28(36)29-17-21-11-5-2-6-12-21)19-31(18-22-13-7-3-8-14-22)27(35)26(32)23-15-9-4-10-16-23/h2-16,24,26H,17-20H2,1H3,(H,29,36)/t24-,26-/m0/s1.
What are the key properties of (6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58888076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).