(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

C25H39N5O3 — CID 58888462

IUPAC(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
SMILESCCCCCCCN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](CCC)C1=O
InChIInChI=1S/C25H39N5O3/c1-4-6-7-8-12-16-28-18-22-29(21(13-5-2)24(28)32)23(31)19-27(3)30(22)25(33)26-17-20-14-10-9-11-15-20/h9-11,14-15,21-22H,4-8,12-13,16-19H2,1-3H3,(H,26,33)/t21-,22-/m0/s1
InChIKeyIOYBFYHUFSFLSN-VXKWHMMOSA-N
MW457.62 g/mol
LogP3.19
Rot. Bonds10

About (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

(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 (PubChem CID 58888462) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58888462
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Name(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
SMILESCCCCCCCN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](CCC)C1=O
InChIInChI=1S/C25H39N5O3/c1-4-6-7-8-12-16-28-18-22-29(21(13-5-2)24(28)32)23(31)19-27(3)30(22)25(33)26-17-20-14-10-9-11-15-20/h9-11,14-15,21-22H,4-8,12-13,16-19H2,1-3H3,(H,26,33)/t21-,22-/m0/s1
InChIKeyIOYBFYHUFSFLSN-VXKWHMMOSA-N
XLogP3.19
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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)-8-hexyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887979
(6S,9aS)-N-benzyl-8-hexyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889290
(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
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-hexyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58889912
(6S,9aS)-N-benzyl-8-butyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889661
(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-8-[(2-chlorophenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888946
(6S,9aS)-6-benzyl-8-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887962
(6S)-N-benzyl-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956416
(6S,9aS)-N-benzyl-8-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889714
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](CCC)C1=O.
What is the InChIKey of (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?
The InChIKey is IOYBFYHUFSFLSN-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-4-6-7-8-12-16-28-18-22-29(21(13-5-2)24(28)32)23(31)19-27(3)30(22)25(33)26-17-20-14-10-9-11-15-20/h9-11,14-15,21-22H,4-8,12-13,16-19H2,1-3H3,(H,26,33)/t21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.62 g/mol, XLogP of 3.19, 10 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-heptyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58888462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).