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

C25H35N5O3 — CID 58887951

IUPAC(6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCN1CC(=O)N2[C@@H](CCC)C(=O)N(CCC(C)C)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C25H35N5O3/c1-5-10-21-24(32)27(15-13-19(3)4)17-22-29(21)23(31)18-28(14-6-2)30(22)25(33)26-16-20-11-8-7-9-12-20/h2,7-9,11-12,19,21-22H,5,10,13-18H2,1,3-4H3,(H,26,33)/t21-,22-/m0/s1
InChIKeySMLKTQRNFKSVCT-VXKWHMMOSA-N
MW453.59 g/mol
LogP2.27
Rot. Bonds8

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

(6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58887951) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-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-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58887951
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name(6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCN1CC(=O)N2[C@@H](CCC)C(=O)N(CCC(C)C)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C25H35N5O3/c1-5-10-21-24(32)27(15-13-19(3)4)17-22-29(21)23(31)18-28(14-6-2)30(22)25(33)26-16-20-11-8-7-9-12-20/h2,7-9,11-12,19,21-22H,5,10,13-18H2,1,3-4H3,(H,26,33)/t21-,22-/m0/s1
InChIKeySMLKTQRNFKSVCT-VXKWHMMOSA-N
XLogP2.27
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-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-benzyl-8-(7-iodoheptyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955787
(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-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889072
(6S,9aS)-N-benzyl-6-butan-2-yl-8-heptyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889585
(6S,9aS)-N-benzyl-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889609
(6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889269
(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
CID 89032735
CID 89032735
(6S,9aS)-N-benzyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889893
(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
(6S,9aS)-N-benzyl-8-[2-(4-fluorophenyl)ethyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888390

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-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-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58887951) is (6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-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-8-(3-methylbutyl)-4,7-dioxo-6-propyl-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-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C#CCN1CC(=O)N2[C@@H](CCC)C(=O)N(CCC(C)C)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is SMLKTQRNFKSVCT-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-5-10-21-24(32)27(15-13-19(3)4)17-22-29(21)23(31)18-28(14-6-2)30(22)25(33)26-16-20-11-8-7-9-12-20/h2,7-9,11-12,19,21-22H,5,10,13-18H2,1,3-4H3,(H,26,33)/t21-,22-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58887951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).