(6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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

C37H39N7O4 — CID 59471535

IUPAC(6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=C)C5CC5)n[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C37H39N7O4/c1-3-18-42-23-33(46)43-31(19-25-12-16-29(45)17-13-25)36(47)41(22-32(43)44(42)37(48)38-20-26-8-5-4-6-9-26)21-28-10-7-11-30-34(39-40-35(28)30)24(2)27-14-15-27/h3-13,16-17,27,31-32,45H,1-2,14-15,18-23H2,(H,38,48)(H,39,40)/t31-,32-/m0/s1
InChIKeyGDYVDYQVVHTRNU-ACHIHNKUSA-N
MW645.76 g/mol
LogP4.43
Rot. Bonds10

About (6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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

(6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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 (PubChem CID 59471535) has the molecular formula C37H39N7O4 and a molecular weight of 645.76 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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
PubChem CID59471535
Molecular FormulaC37H39N7O4
Molecular Weight645.76 g/mol
Exact Mass645.31
IUPAC Name(6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=C)C5CC5)n[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C37H39N7O4/c1-3-18-42-23-33(46)43-31(19-25-12-16-29(45)17-13-25)36(47)41(22-32(43)44(42)37(48)38-20-26-8-5-4-6-9-26)21-28-10-7-11-30-34(39-40-35(28)30)24(2)27-14-15-27/h3-13,16-17,27,31-32,45H,1-2,14-15,18-23H2,(H,38,48)(H,39,40)/t31-,32-/m0/s1
InChIKeyGDYVDYQVVHTRNU-ACHIHNKUSA-N
XLogP4.43
TPSA125.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.76
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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 with MolForge

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Related Compounds

(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-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)-N-benzyl-8-[(3-chloro-1H-indol-7-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 59204451
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
2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium
CID 163702951
(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
(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
N-benzyl-8-[[3-(hydroxycarbamoyl)phenyl]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 74438426
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59567601
(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-8-[[6-(dimethylcarbamoyl)-2-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 59204614
(6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-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 59204534

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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?
The IUPAC name of (6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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 59471535) is (6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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.
What is the SMILES notation for (6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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?
The canonical SMILES for (6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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 is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=C)C5CC5)n[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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?
The InChIKey is GDYVDYQVVHTRNU-ACHIHNKUSA-N. The full InChI is InChI=1S/C37H39N7O4/c1-3-18-42-23-33(46)43-31(19-25-12-16-29(45)17-13-25)36(47)41(22-32(43)44(42)37(48)38-20-26-8-5-4-6-9-26)21-28-10-7-11-30-34(39-40-35(28)30)24(2)27-14-15-27/h3-13,16-17,27,31-32,45H,1-2,14-15,18-23H2,(H,38,48)(H,39,40)/t31-,32-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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?
(6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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 has a molecular weight of 645.76 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-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 is sourced from PubChem (CID 59471535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).