(6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C30H31N9O3S — CID 59567549

IUPAC(6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2[C@@H](Cc3cnc(N)nc3)C(=O)N(Cc3cccc4scnc34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C30H31N9O3S/c1-2-11-37-18-26(40)38-23(12-21-14-32-29(31)33-15-21)28(41)36(16-22-9-6-10-24-27(22)35-19-43-24)17-25(38)39(37)30(42)34-13-20-7-4-3-5-8-20/h2-10,14-15,19,23,25H,1,11-13,16-18H2,(H,34,42)(H2,31,32,33)/t23-,25-/m0/s1
InChIKeyRKRUVZHZHDTJMH-ZCYQVOJMSA-N
MW597.71 g/mol
LogP2.41
Rot. Bonds8

About (6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 59567549) has the molecular formula C30H31N9O3S and a molecular weight of 597.71 g/mol. Its IUPAC name is (6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID59567549
Molecular FormulaC30H31N9O3S
Molecular Weight597.71 g/mol
Exact Mass597.23
IUPAC Name(6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2[C@@H](Cc3cnc(N)nc3)C(=O)N(Cc3cccc4scnc34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C30H31N9O3S/c1-2-11-37-18-26(40)38-23(12-21-14-32-29(31)33-15-21)28(41)36(16-22-9-6-10-24-27(22)35-19-43-24)17-25(38)39(37)30(42)34-13-20-7-4-3-5-8-20/h2-10,14-15,19,23,25H,1,11-13,16-18H2,(H,34,42)(H2,31,32,33)/t23-,25-/m0/s1
InChIKeyRKRUVZHZHDTJMH-ZCYQVOJMSA-N
XLogP2.41
TPSA140.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Related Compounds

(6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59567828
N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylindazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 74438582
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59471530
(6S,9aS)-8-[[2-(2-amino-2-oxoethyl)indazol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 25264060
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 25263806
(6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane
CID 159906025
(6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 126496537
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfonylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204802
disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-chloro-2H-indazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate
CID 59204585
(6S,9aS)-N-benzyl-8-[(1,3-dimethyl-2-oxobenzimidazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59567832
(6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59567547
(6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89065627

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 59567549) is (6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2[C@@H](Cc3cnc(N)nc3)C(=O)N(Cc3cccc4scnc34)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is RKRUVZHZHDTJMH-ZCYQVOJMSA-N. The full InChI is InChI=1S/C30H31N9O3S/c1-2-11-37-18-26(40)38-23(12-21-14-32-29(31)33-15-21)28(41)36(16-22-9-6-10-24-27(22)35-19-43-24)17-25(38)39(37)30(42)34-13-20-7-4-3-5-8-20/h2-10,14-15,19,23,25H,1,11-13,16-18H2,(H,34,42)(H2,31,32,33)/t23-,25-/m0/s1.
What are the key properties of (6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 597.71 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 59567549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).