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

C24H37N5O3 — CID 70640892

IUPAC(6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCC(CC)N1C[C@H]2N(C(=O)CN(CC)N2C(=O)NCc2ccccc2)[C@@H](C(C)C)C1=O
InChIInChI=1S/C24H37N5O3/c1-6-19(7-2)27-15-20-28(22(17(4)5)23(27)31)21(30)16-26(8-3)29(20)24(32)25-14-18-12-10-9-11-13-18/h9-13,17,19-20,22H,6-8,14-16H2,1-5H3,(H,25,32)/t20-,22-/m0/s1
InChIKeyBFBFMRDVKJRCCX-UNMCSNQZSA-N
MW443.59 g/mol
LogP2.66
Rot. Bonds7

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

(6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 70640892) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID70640892
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Name(6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCC(CC)N1C[C@H]2N(C(=O)CN(CC)N2C(=O)NCc2ccccc2)[C@@H](C(C)C)C1=O
InChIInChI=1S/C24H37N5O3/c1-6-19(7-2)27-15-20-28(22(17(4)5)23(27)31)21(30)16-26(8-3)29(20)24(32)25-14-18-12-10-9-11-13-18/h9-13,17,19-20,22H,6-8,14-16H2,1-5H3,(H,25,32)/t20-,22-/m0/s1
InChIKeyBFBFMRDVKJRCCX-UNMCSNQZSA-N
XLogP2.66
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
CID 143145429
(6S,9aS)-N-benzyl-2-ethyl-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640945
(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)-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,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-benzyl-6-butan-2-yl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889954
(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)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-butan-2-yl-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640950
(6S,9aS)-N-benzyl-8-(cyclohexylmethyl)-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887710
(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)-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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 70640892) is (6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCC(CC)N1C[C@H]2N(C(=O)CN(CC)N2C(=O)NCc2ccccc2)[C@@H](C(C)C)C1=O.
What is the InChIKey of (6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is BFBFMRDVKJRCCX-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H37N5O3/c1-6-19(7-2)27-15-20-28(22(17(4)5)23(27)31)21(30)16-26(8-3)29(20)24(32)25-14-18-12-10-9-11-13-18/h9-13,17,19-20,22H,6-8,14-16H2,1-5H3,(H,25,32)/t20-,22-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 70640892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).