(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

C30H35N5O3 — CID 58888027

IUPAC(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
SMILESCCC(C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C30H35N5O3/c1-4-21(2)28-29(37)33(18-24-15-10-14-23-13-8-9-16-25(23)24)19-26-34(28)27(36)20-32(3)35(26)30(38)31-17-22-11-6-5-7-12-22/h5-16,21,26,28H,4,17-20H2,1-3H3,(H,31,38)/t21?,26-,28-/m0/s1
InChIKeyQVYOXFAMTLZKIF-AZEUYYHGSA-N
MW513.64 g/mol
LogP3.82
Rot. Bonds6

About (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

(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 (PubChem CID 58888027) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58888027
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name(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
SMILESCCC(C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C30H35N5O3/c1-4-21(2)28-29(37)33(18-24-15-10-14-23-13-8-9-16-25(23)24)19-26-34(28)27(36)20-32(3)35(26)30(38)31-17-22-11-6-5-7-12-22/h5-16,21,26,28H,4,17-20H2,1-3H3,(H,31,38)/t21?,26-,28-/m0/s1
InChIKeyQVYOXFAMTLZKIF-AZEUYYHGSA-N
XLogP3.82
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887994
(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
2-[1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 66788199
(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,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-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
(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)-6-butan-2-yl-8-[(2,4-dichlorophenyl)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 58888196
(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
(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)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 58888386

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is QVYOXFAMTLZKIF-AZEUYYHGSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-4-21(2)28-29(37)33(18-24-15-10-14-23-13-8-9-16-25(23)24)19-26-34(28)27(36)20-32(3)35(26)30(38)31-17-22-11-6-5-7-12-22/h5-16,21,26,28H,4,17-20H2,1-3H3,(H,31,38)/t21?,26-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 513.64 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58888027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).