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

C31H39N3O7 — CID 6710393

IUPACethyl 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
SMILESCCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)CN1C(=O)CCc1ccccc1
InChIInChI=1S/C31H39N3O7/c1-4-40-28(38)18-25-30-29(32-31(39)20(2)3)23-17-22(41-16-8-15-35)12-13-24(23)34(30)27(37)19-33(25)26(36)14-11-21-9-6-5-7-10-21/h5-7,9-10,12-13,17,20,25,29-30,35H,4,8,11,14-16,18-19H2,1-3H3,(H,32,39)/t25?,29-,30+/m0/s1
InChIKeyXQDQRGCLAVYAJH-PLQRCOORSA-N
MW565.67 g/mol
LogP2.77
Rot. Bonds12

About 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

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 (PubChem CID 6710393) has the molecular formula C31H39N3O7 and a molecular weight of 565.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID6710393
Molecular FormulaC31H39N3O7
Molecular Weight565.67 g/mol
Exact Mass565.28
IUPAC Nameethyl 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
SMILESCCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)CN1C(=O)CCc1ccccc1
InChIInChI=1S/C31H39N3O7/c1-4-40-28(38)18-25-30-29(32-31(39)20(2)3)23-17-22(41-16-8-15-35)12-13-24(23)34(30)27(37)19-33(25)26(36)14-11-21-9-6-5-7-10-21/h5-7,9-10,12-13,17,20,25,29-30,35H,4,8,11,14-16,18-19H2,1-3H3,(H,32,39)/t25?,29-,30+/m0/s1
InChIKeyXQDQRGCLAVYAJH-PLQRCOORSA-N
XLogP2.77
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[(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
[(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 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68519103
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
3-(propylamino)propyl 3-phenylpropanoate
CID 82532717
3-(2-phenylethylamino)propyl propanoate
CID 82532105
ethyl 3-(4-phenylbutan-2-ylamino)propanoate
CID 24773124
methyl 3-oxo-3-[3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazin-1-yl]propanoate
CID 43886925

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)CN1C(=O)CCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is XQDQRGCLAVYAJH-PLQRCOORSA-N. The full InChI is InChI=1S/C31H39N3O7/c1-4-40-28(38)18-25-30-29(32-31(39)20(2)3)23-17-22(41-16-8-15-35)12-13-24(23)34(30)27(37)19-33(25)26(36)14-11-21-9-6-5-7-10-21/h5-7,9-10,12-13,17,20,25,29-30,35H,4,8,11,14-16,18-19H2,1-3H3,(H,32,39)/t25?,29-,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 565.67 g/mol, XLogP of 2.77, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6710393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).