ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate

C42H45N3O9 — CID 6710397

IUPACethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate
SMILESCCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c3cc(OCCCO)ccc3N2C(=O)[C@H](Cc2ccccc2)N1C(=O)Cc1ccccc1
InChIInChI=1S/C42H45N3O9/c1-4-53-38(48)26-33-40-39(43-41(49)29-16-19-35(51-2)36(24-29)52-3)31-25-30(54-21-11-20-46)17-18-32(31)45(40)42(50)34(22-27-12-7-5-8-13-27)44(33)37(47)23-28-14-9-6-10-15-28/h5-10,12-19,24-25,33-34,39-40,46H,4,11,20-23,26H2,1-3H3,(H,43,49)/t33?,34-,39-,40+/m0/s1
InChIKeyXNBOBTGRAVSCJT-WHHQXIOSSA-N
MW735.83 g/mol
LogP4.67
Rot. Bonds15

About ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate

ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate (PubChem CID 6710397) has the molecular formula C42H45N3O9 and a molecular weight of 735.83 g/mol. Its IUPAC name is ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate
PubChem CID6710397
Molecular FormulaC42H45N3O9
Molecular Weight735.83 g/mol
Exact Mass735.32
IUPAC Nameethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate
SMILESCCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c3cc(OCCCO)ccc3N2C(=O)[C@H](Cc2ccccc2)N1C(=O)Cc1ccccc1
InChIInChI=1S/C42H45N3O9/c1-4-53-38(48)26-33-40-39(43-41(49)29-16-19-35(51-2)36(24-29)52-3)31-25-30(54-21-11-20-46)17-18-32(31)45(40)42(50)34(22-27-12-7-5-8-13-27)44(33)37(47)23-28-14-9-6-10-15-28/h5-10,12-19,24-25,33-34,39-40,46H,4,11,20-23,26H2,1-3H3,(H,43,49)/t33?,34-,39-,40+/m0/s1
InChIKeyXNBOBTGRAVSCJT-WHHQXIOSSA-N
XLogP4.67
TPSA143.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.83
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(3S,10S,10aS)-10-benzamido-8-(3-hydroxypropoxy)-3-(2-methylpropyl)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate
CID 6710316
ethyl 2-[(3S,10S,10aS)-10-benzamido-8-(3-hydroxypropoxy)-2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate
CID 6710237
ethyl 2-[(10S,10aS)-8-(3-hydroxypropoxy)-10-(2-methylpropanoylamino)-4-oxo-2-(3-phenylpropanoyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate
CID 6710393
[(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate
CID 23891622
[(2S,3R,4S)-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate
CID 23806220
[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate
CID 23748671
ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate
CID 122184315
ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate
CID 18991711
N-benzyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23832221
N'-(4-ethoxybenzoyl)-3-methoxy-4-phenylmethoxybenzohydrazide
CID 9492724
2-[(2S,3R,4S)-3-hydroxy-6-(2-methoxyethoxymethoxy)-1-(naphthalene-2-carbonyl)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-2-yl]acetic acid
CID 44578245
4-hexoxy-3-methoxy-N-phenylmethoxybenzamide
CID 55338649

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate (CID 6710397) is ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate is CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c3cc(OCCCO)ccc3N2C(=O)[C@H](Cc2ccccc2)N1C(=O)Cc1ccccc1.
What is the InChIKey of ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate?
The InChIKey is XNBOBTGRAVSCJT-WHHQXIOSSA-N. The full InChI is InChI=1S/C42H45N3O9/c1-4-53-38(48)26-33-40-39(43-41(49)29-16-19-35(51-2)36(24-29)52-3)31-25-30(54-21-11-20-46)17-18-32(31)45(40)42(50)34(22-27-12-7-5-8-13-27)44(33)37(47)23-28-14-9-6-10-15-28/h5-10,12-19,24-25,33-34,39-40,46H,4,11,20-23,26H2,1-3H3,(H,43,49)/t33?,34-,39-,40+/m0/s1.
What are the key properties of ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate?
ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate has a molecular weight of 735.83 g/mol, XLogP of 4.67, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate is sourced from PubChem (CID 6710397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).