(6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C21H28N6O3 — CID 143144929

IUPAC(6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCC(CN1CC2N(C(=O)CN(CC#N)N2C(N)=O)[C@@H](C(C)C)C1=O)c1ccccc1
InChIInChI=1S/C21H28N6O3/c1-14(2)19-20(29)24(11-15(3)16-7-5-4-6-8-16)12-17-26(19)18(28)13-25(10-9-22)27(17)21(23)30/h4-8,14-15,17,19H,10-13H2,1-3H3,(H2,23,30)/t15?,17?,19-/m0/s1
InChIKeyQHWXVYSBFSILIP-KVWWFHCMSA-N
MW412.49 g/mol
LogP0.95
Rot. Bonds5

About (6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143144929) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID143144929
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name(6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCC(CN1CC2N(C(=O)CN(CC#N)N2C(N)=O)[C@@H](C(C)C)C1=O)c1ccccc1
InChIInChI=1S/C21H28N6O3/c1-14(2)19-20(29)24(11-15(3)16-7-5-4-6-8-16)12-17-26(19)18(28)13-25(10-9-22)27(17)21(23)30/h4-8,14-15,17,19H,10-13H2,1-3H3,(H2,23,30)/t15?,17?,19-/m0/s1
InChIKeyQHWXVYSBFSILIP-KVWWFHCMSA-N
XLogP0.95
TPSA113.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene
CID 143145875
(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)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane
CID 142956459
(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,9aS)-N-benzyl-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887948
(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,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-8-[(2,4-difluorophenyl)methyl]-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 58889330
(6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 89153029
(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-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
4-hydroxy-1-(2-phenylpropyl)pyrrolidin-2-one
CID 104592328

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143144929) is (6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-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)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CC(CN1CC2N(C(=O)CN(CC#N)N2C(N)=O)[C@@H](C(C)C)C1=O)c1ccccc1.
What is the InChIKey of (6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is QHWXVYSBFSILIP-KVWWFHCMSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-14(2)19-20(29)24(11-15(3)16-7-5-4-6-8-16)12-17-26(19)18(28)13-25(10-9-22)27(17)21(23)30/h4-8,14-15,17,19H,10-13H2,1-3H3,(H2,23,30)/t15?,17?,19-/m0/s1.
What are the key properties of (6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143144929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).