N-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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

C39H42N6O5 — CID 68763312

IUPACN-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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)N2C(Cc3ccc(O)cc3)C(=O)N(C(CC)c3cccc4c(C(=O)C5CC5)c[nH]c34)CC2N1C(=O)NCc1ccccc1
InChIInChI=1S/C39H42N6O5/c1-3-19-42-24-35(47)44-33(20-25-13-17-28(46)18-14-25)38(49)43(23-34(44)45(42)39(50)41-21-26-9-6-5-7-10-26)32(4-2)30-12-8-11-29-31(22-40-36(29)30)37(48)27-15-16-27/h3,5-14,17-18,22,27,32-34,40,46H,1,4,15-16,19-21,23-24H2,2H3,(H,41,50)
InChIKeyHEXGFWIWUBGXAX-UHFFFAOYSA-N
MW674.80 g/mol
LogP5.15
Rot. Bonds11

About N-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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

N-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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 68763312) has the molecular formula C39H42N6O5 and a molecular weight of 674.80 g/mol. Its IUPAC name is N-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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 NameN-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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 CID68763312
Molecular FormulaC39H42N6O5
Molecular Weight674.80 g/mol
Exact Mass674.32
IUPAC NameN-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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)N2C(Cc3ccc(O)cc3)C(=O)N(C(CC)c3cccc4c(C(=O)C5CC5)c[nH]c34)CC2N1C(=O)NCc1ccccc1
InChIInChI=1S/C39H42N6O5/c1-3-19-42-24-35(47)44-33(20-25-13-17-28(46)18-14-25)38(49)43(23-34(44)45(42)39(50)41-21-26-9-6-5-7-10-26)32(4-2)30-12-8-11-29-31(22-40-36(29)30)37(48)27-15-16-27/h3,5-14,17-18,22,27,32-34,40,46H,1,4,15-16,19-21,23-24H2,2H3,(H,41,50)
InChIKeyHEXGFWIWUBGXAX-UHFFFAOYSA-N
XLogP5.15
TPSA129.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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)-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)-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
(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
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
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-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-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-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]-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-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
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-[(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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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 N-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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 68763312) is N-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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 N-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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 N-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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)N2C(Cc3ccc(O)cc3)C(=O)N(C(CC)c3cccc4c(C(=O)C5CC5)c[nH]c34)CC2N1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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 HEXGFWIWUBGXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O5/c1-3-19-42-24-35(47)44-33(20-25-13-17-28(46)18-14-25)38(49)43(23-34(44)45(42)39(50)41-21-26-9-6-5-7-10-26)32(4-2)30-12-8-11-29-31(22-40-36(29)30)37(48)27-15-16-27/h3,5-14,17-18,22,27,32-34,40,46H,1,4,15-16,19-21,23-24H2,2H3,(H,41,50).
What are the key properties of N-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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?
N-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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 674.80 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-[1-[3-(cyclopropanecarbonyl)-1H-indol-7-yl]propyl]-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 68763312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).