(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C33H37N5O5 — CID 143145080

IUPAC(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCC1C#CC=C(COCCN2C[C@H]3N(C(=O)CN(C)N3C(=O)NCc3ccccc3)[C@@H](Cc3ccc(O)cc3)C2=O)C=C1
InChIInChI=1S/C33H37N5O5/c1-24-7-6-10-27(12-11-24)23-43-18-17-36-21-30-37(29(32(36)41)19-25-13-15-28(39)16-14-25)31(40)22-35(2)38(30)33(42)34-20-26-8-4-3-5-9-26/h3-5,8-16,24,29-30,39H,17-23H2,1-2H3,(H,34,42)/t24?,29-,30-/m0/s1
InChIKeyNIIMAKPSQZPEMU-WVQMWBIHSA-N
MW583.69 g/mol
LogP2.52
Rot. Bonds9

About (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143145080) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID143145080
Molecular FormulaC33H37N5O5
Molecular Weight583.69 g/mol
Exact Mass583.28
IUPAC Name(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCC1C#CC=C(COCCN2C[C@H]3N(C(=O)CN(C)N3C(=O)NCc3ccccc3)[C@@H](Cc3ccc(O)cc3)C2=O)C=C1
InChIInChI=1S/C33H37N5O5/c1-24-7-6-10-27(12-11-24)23-43-18-17-36-21-30-37(29(32(36)41)19-25-13-15-28(39)16-14-25)31(40)22-35(2)38(30)33(42)34-20-26-8-4-3-5-9-26/h3-5,8-16,24,29-30,39H,17-23H2,1-2H3,(H,34,42)/t24?,29-,30-/m0/s1
InChIKeyNIIMAKPSQZPEMU-WVQMWBIHSA-N
XLogP2.52
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-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,6-dibenzyl-2-methyl-4,7-dioxo-8-(2-phenylmethoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889110
(6S,9aS)-N-benzyl-8-butyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889661
(6S,9aS)-N-benzyl-8-hexyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889290
(6S,9aS)-6-benzyl-8-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889073
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887933
(6S,9aS)-N-benzyl-8-[(4-fluoronaphthalen-1-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889500
(6S)-N-benzyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204533
(6S,9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[2-[methyl(propan-2-yl)amino]phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11563297
(6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640925
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(2-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888644
(6S)-N-benzyl-8-[[2-(dimethylamino)-4-fluorophenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71095830
(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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143145080) is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[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-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CC1C#CC=C(COCCN2C[C@H]3N(C(=O)CN(C)N3C(=O)NCc3ccccc3)[C@@H](Cc3ccc(O)cc3)C2=O)C=C1.
What is the InChIKey of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is NIIMAKPSQZPEMU-WVQMWBIHSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-24-7-6-10-27(12-11-24)23-43-18-17-36-21-30-37(29(32(36)41)19-25-13-15-28(39)16-14-25)31(40)22-35(2)38(30)33(42)34-20-26-8-4-3-5-9-26/h3-5,8-16,24,29-30,39H,17-23H2,1-2H3,(H,34,42)/t24?,29-,30-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[2-[(5-methylcyclohepta-1,6-dien-3-yn-1-yl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143145080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).