(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C33H35N7O3 — CID 89229242

IUPAC(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCn1cc2cccc(CN3C[C@H](Cc4ccc(O)cc4)N4C(=O)CN(C)N(C(=O)NCc5ccccc5)[C@H]4C3)c2n1
InChIInChI=1S/C33H35N7O3/c1-3-16-38-20-27-11-7-10-26(32(27)35-38)19-37-21-28(17-24-12-14-29(41)15-13-24)39-30(22-37)40(36(2)23-31(39)42)33(43)34-18-25-8-5-4-6-9-25/h1,4-15,20,28,30,41H,16-19,21-23H2,2H3,(H,34,43)/t28-,30-/m0/s1
InChIKeyJYVJKXQPIOGPFB-JDXGNMNLSA-N
MW577.69 g/mol
LogP3.03
Rot. Bonds7

About (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 89229242) has the molecular formula C33H35N7O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID89229242
Molecular FormulaC33H35N7O3
Molecular Weight577.69 g/mol
Exact Mass577.28
IUPAC Name(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCn1cc2cccc(CN3C[C@H](Cc4ccc(O)cc4)N4C(=O)CN(C)N(C(=O)NCc5ccccc5)[C@H]4C3)c2n1
InChIInChI=1S/C33H35N7O3/c1-3-16-38-20-27-11-7-10-26(32(27)35-38)19-37-21-28(17-24-12-14-29(41)15-13-24)39-30(22-37)40(36(2)23-31(39)42)33(43)34-18-25-8-5-4-6-9-25/h1,4-15,20,28,30,41H,16-19,21-23H2,2H3,(H,34,43)/t28-,30-/m0/s1
InChIKeyJYVJKXQPIOGPFB-JDXGNMNLSA-N
XLogP3.03
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Related Compounds

(9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58477647
(6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 88581579
(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145776
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887859
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-methylbenzotriazol-4-yl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889423
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-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71222313
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888165
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888145
(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-[(4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887699
[(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate
CID 89229266

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 89229242) is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C#CCn1cc2cccc(CN3C[C@H](Cc4ccc(O)cc4)N4C(=O)CN(C)N(C(=O)NCc5ccccc5)[C@H]4C3)c2n1.
What is the InChIKey of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is JYVJKXQPIOGPFB-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H35N7O3/c1-3-16-38-20-27-11-7-10-26(32(27)35-38)19-37-21-28(17-24-12-14-29(41)15-13-24)39-30(22-37)40(36(2)23-31(39)42)33(43)34-18-25-8-5-4-6-9-25/h1,4-15,20,28,30,41H,16-19,21-23H2,2H3,(H,34,43)/t28-,30-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4-oxo-8-[(2-prop-2-ynylindazol-7-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 89229242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).