(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

C33H33ClN6O4 — CID 59204451

IUPAC(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
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(Cl)c[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C33H33ClN6O4/c1-2-15-38-21-30(42)39-28(16-22-11-13-25(41)14-12-22)32(43)37(19-24-9-6-10-26-27(34)18-35-31(24)26)20-29(39)40(38)33(44)36-17-23-7-4-3-5-8-23/h2-14,18,28-29,35,41H,1,15-17,19-21H2,(H,36,44)/t28-,29-/m0/s1
InChIKeyRPSCRKFHBDAMRF-VMPREFPWSA-N
MW613.12 g/mol
LogP4.26
Rot. Bonds8

About (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

(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 (PubChem CID 59204451) has the molecular formula C33H33ClN6O4 and a molecular weight of 613.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59204451
Molecular FormulaC33H33ClN6O4
Molecular Weight613.12 g/mol
Exact Mass612.23
IUPAC Name(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
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(Cl)c[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C33H33ClN6O4/c1-2-15-38-21-30(42)39-28(16-22-11-13-25(41)14-12-22)32(43)37(19-24-9-6-10-26-27(34)18-35-31(24)26)20-29(39)40(38)33(44)36-17-23-7-4-3-5-8-23/h2-14,18,28-29,35,41H,1,15-17,19-21H2,(H,36,44)/t28-,29-/m0/s1
InChIKeyRPSCRKFHBDAMRF-VMPREFPWSA-N
XLogP4.26
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.12
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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-[(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-[[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
(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-[(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)-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-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)-8-[[3-(cyclopropanecarbonyl)-1H-indol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 148572306
(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
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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(Cl)c[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is RPSCRKFHBDAMRF-VMPREFPWSA-N. The full InChI is InChI=1S/C33H33ClN6O4/c1-2-15-38-21-30(42)39-28(16-22-11-13-25(41)14-12-22)32(43)37(19-24-9-6-10-26-27(34)18-35-31(24)26)20-29(39)40(38)33(44)36-17-23-7-4-3-5-8-23/h2-14,18,28-29,35,41H,1,15-17,19-21H2,(H,36,44)/t28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 613.12 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59204451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).