(6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C25H35N5O3S — CID 143146070

IUPAC(6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=C/C=C(\S)CCN1CC2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H35N5O3S/c1-5-9-20(34)12-13-28-16-22-29(21(24(28)32)14-18(2)3)23(31)17-27(4)30(22)25(33)26-15-19-10-7-6-8-11-19/h5-11,18,21-22,34H,1,12-17H2,2-4H3,(H,26,33)/b20-9-/t21-,22?/m0/s1
InChIKeyRQSQUTCTGNYVKW-GSXIRYMNSA-N
MW485.65 g/mol
LogP2.86
Rot. Bonds8

About (6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143146070) has the molecular formula C25H35N5O3S and a molecular weight of 485.65 g/mol. Its IUPAC name is (6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID143146070
Molecular FormulaC25H35N5O3S
Molecular Weight485.65 g/mol
Exact Mass485.25
IUPAC Name(6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=C/C=C(\S)CCN1CC2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H35N5O3S/c1-5-9-20(34)12-13-28-16-22-29(21(24(28)32)14-18(2)3)23(31)17-27(4)30(22)25(33)26-15-19-10-7-6-8-11-19/h5-11,18,21-22,34H,1,12-17H2,2-4H3,(H,26,33)/b20-9-/t21-,22?/m0/s1
InChIKeyRQSQUTCTGNYVKW-GSXIRYMNSA-N
XLogP2.86
TPSA76.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-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-butyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889747
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888405
(6S,9aS)-N-benzyl-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889041
(6S)-N-benzyl-8-butyl-2-ethyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
CID 142956181
(6S,9aS)-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889250
(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
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888401
(6S,9aS)-N-benzyl-8-heptyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888462
(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,6-dibenzyl-2-methyl-4,7-dioxo-8-(2-phenylmethoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889110
(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-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888076

Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143146070) is (6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=C/C=C(\S)CCN1CC2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is RQSQUTCTGNYVKW-GSXIRYMNSA-N. The full InChI is InChI=1S/C25H35N5O3S/c1-5-9-20(34)12-13-28-16-22-29(21(24(28)32)14-18(2)3)23(31)17-27(4)30(22)25(33)26-15-19-10-7-6-8-11-19/h5-11,18,21-22,34H,1,12-17H2,2-4H3,(H,26,33)/b20-9-/t21-,22?/m0/s1.
What are the key properties of (6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-[(3Z)-3-sulfanylhexa-3,5-dienyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143146070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).