(6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C25H35N5O3S — CID 70640869

IUPAC(6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCC(C)[C@H]1C(=O)N(CCC2CC=CS2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C25H35N5O3S/c1-4-18(2)23-24(32)28(13-12-20-11-8-14-34-20)16-21-29(23)22(31)17-27(3)30(21)25(33)26-15-19-9-6-5-7-10-19/h5-10,14,18,20-21,23H,4,11-13,15-17H2,1-3H3,(H,26,33)/t18?,20?,21-,23-/m0/s1
InChIKeyAFGOHFNTXRBJAZ-JGAJYACASA-N
MW485.65 g/mol
LogP2.88
Rot. Bonds7

About (6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 70640869) has the molecular formula C25H35N5O3S and a molecular weight of 485.65 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID70640869
Molecular FormulaC25H35N5O3S
Molecular Weight485.65 g/mol
Exact Mass485.25
IUPAC Name(6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCC(C)[C@H]1C(=O)N(CCC2CC=CS2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C25H35N5O3S/c1-4-18(2)23-24(32)28(13-12-20-11-8-14-34-20)16-21-29(23)22(31)17-27(3)30(21)25(33)26-15-19-9-6-5-7-10-19/h5-10,14,18,20-21,23H,4,11-13,15-17H2,1-3H3,(H,26,33)/t18?,20?,21-,23-/m0/s1
InChIKeyAFGOHFNTXRBJAZ-JGAJYACASA-N
XLogP2.88
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-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-6-butan-2-yl-8-hexyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888185
(6S,9aS)-N-benzyl-6-butan-2-yl-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888027
(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)-6-butan-2-yl-N,8-bis[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887837
(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640819
(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71218707
(6S,9aS)-6-butan-2-yl-8-[(2-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889074
(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-8-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888255
N-benzyl-8-(cyclohexylmethyl)-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66787425
(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-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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 70640869) is (6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCC(C)[C@H]1C(=O)N(CCC2CC=CS2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is AFGOHFNTXRBJAZ-JGAJYACASA-N. The full InChI is InChI=1S/C25H35N5O3S/c1-4-18(2)23-24(32)28(13-12-20-11-8-14-34-20)16-21-29(23)22(31)17-27(3)30(21)25(33)26-15-19-9-6-5-7-10-19/h5-10,14,18,20-21,23H,4,11-13,15-17H2,1-3H3,(H,26,33)/t18?,20?,21-,23-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-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 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 70640869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).