(6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C37H42N8O4 — CID 142955909

IUPAC(6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC/C=C\C=C(\N)CCn1ncc2c(CN3CC4N(C(=O)CN(C)N4C(=O)NCc4ccccc4)[C@@H](Cc4ccc(O)cc4)C3=O)cccc21
InChIInChI=1S/C37H42N8O4/c1-3-4-12-29(38)18-19-43-32-13-8-11-28(31(32)22-40-43)23-42-24-34-44(33(36(42)48)20-26-14-16-30(46)17-15-26)35(47)25-41(2)45(34)37(49)39-21-27-9-6-5-7-10-27/h3-17,22,33-34,46H,18-21,23-25,38H2,1-2H3,(H,39,49)/b4-3-,29-12+/t33-,34?/m0/s1
InChIKeyDHWJBZACMDCOJX-HIUHOWGBSA-N
MW662.80 g/mol
LogP3.73
Rot. Bonds10

About (6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 142955909) has the molecular formula C37H42N8O4 and a molecular weight of 662.80 g/mol. Its IUPAC name is (6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID142955909
Molecular FormulaC37H42N8O4
Molecular Weight662.80 g/mol
Exact Mass662.33
IUPAC Name(6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC/C=C\C=C(\N)CCn1ncc2c(CN3CC4N(C(=O)CN(C)N4C(=O)NCc4ccccc4)[C@@H](Cc4ccc(O)cc4)C3=O)cccc21
InChIInChI=1S/C37H42N8O4/c1-3-4-12-29(38)18-19-43-32-13-8-11-28(31(32)22-40-43)23-42-24-34-44(33(36(42)48)20-26-14-16-30(46)17-15-26)35(47)25-41(2)45(34)37(49)39-21-27-9-6-5-7-10-27/h3-17,22,33-34,46H,18-21,23-25,38H2,1-2H3,(H,39,49)/b4-3-,29-12+/t33-,34?/m0/s1
InChIKeyDHWJBZACMDCOJX-HIUHOWGBSA-N
XLogP3.73
TPSA140.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.80
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(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,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
(6S,9aS)-8-[[1-[(2-aminophenyl)methyl]indazol-6-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887912
(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
(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)-8-[[1-[(2-aminophenyl)methyl]indazol-6-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane
CID 161146173
(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)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58477642
(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,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-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

Frequently Asked Questions

What is the IUPAC name of (6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 142955909) is (6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C/C=C\C=C(\N)CCn1ncc2c(CN3CC4N(C(=O)CN(C)N4C(=O)NCc4ccccc4)[C@@H](Cc4ccc(O)cc4)C3=O)cccc21.
What is the InChIKey of (6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is DHWJBZACMDCOJX-HIUHOWGBSA-N. The full InChI is InChI=1S/C37H42N8O4/c1-3-4-12-29(38)18-19-43-32-13-8-11-28(31(32)22-40-43)23-42-24-34-44(33(36(42)48)20-26-14-16-30(46)17-15-26)35(47)25-41(2)45(34)37(49)39-21-27-9-6-5-7-10-27/h3-17,22,33-34,46H,18-21,23-25,38H2,1-2H3,(H,39,49)/b4-3-,29-12+/t33-,34?/m0/s1.
What are the key properties of (6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 662.80 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 142955909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).