(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

C38H39N5O5 — CID 148572306

IUPAC(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
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)C5CC5)c[nH]c34)C[C@@H]2N1C(=O)CCc1ccccc1
InChIInChI=1S/C38H39N5O5/c1-2-19-41-24-35(46)42-32(20-26-11-16-29(44)17-12-26)38(48)40(23-33(42)43(41)34(45)18-13-25-7-4-3-5-8-25)22-28-9-6-10-30-31(21-39-36(28)30)37(47)27-14-15-27/h2-12,16-17,21,27,32-33,39,44H,1,13-15,18-20,22-24H2/t32-,33-/m0/s1
InChIKeyMXCPMRAZLZKEFM-LQJZCPKCSA-N
MW645.76 g/mol
LogP4.45
Rot. Bonds11

About (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

(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 (PubChem CID 148572306) has the molecular formula C38H39N5O5 and a molecular weight of 645.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID148572306
Molecular FormulaC38H39N5O5
Molecular Weight645.76 g/mol
Exact Mass645.30
IUPAC Name(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
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)C5CC5)c[nH]c34)C[C@@H]2N1C(=O)CCc1ccccc1
InChIInChI=1S/C38H39N5O5/c1-2-19-41-24-35(46)42-32(20-26-11-16-29(44)17-12-26)38(48)40(23-33(42)43(41)34(45)18-13-25-7-4-3-5-8-25)22-28-9-6-10-30-31(21-39-36(28)30)37(47)27-14-15-27/h2-12,16-17,21,27,32-33,39,44H,1,13-15,18-20,22-24H2/t32-,33-/m0/s1
InChIKeyMXCPMRAZLZKEFM-LQJZCPKCSA-N
XLogP4.45
TPSA117.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.76
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 147855768
(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
7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide
CID 159276680
3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid
CID 159971657
(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 161000493
3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide
CID 157288827
7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carboxamide
CID 161438730
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
(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)-8-[(2,3-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-1-[3-(4-iodophenyl)propanoyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 157109595
[6-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-1,3-benzodioxol-5-yl] nitrate
CID 160749993
(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 149388274

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)C5CC5)c[nH]c34)C[C@@H]2N1C(=O)CCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is MXCPMRAZLZKEFM-LQJZCPKCSA-N. The full InChI is InChI=1S/C38H39N5O5/c1-2-19-41-24-35(46)42-32(20-26-11-16-29(44)17-12-26)38(48)40(23-33(42)43(41)34(45)18-13-25-7-4-3-5-8-25)22-28-9-6-10-30-31(21-39-36(28)30)37(47)27-14-15-27/h2-12,16-17,21,27,32-33,39,44H,1,13-15,18-20,22-24H2/t32-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 645.76 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 148572306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).