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

C37H43N3O7 — CID 6710316

IUPACethyl 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
SMILESCCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c3cc(OCCCO)ccc3N2C(=O)[C@H](CC(C)C)N1C(=O)Cc1ccccc1
InChIInChI=1S/C37H43N3O7/c1-4-46-33(43)23-30-35-34(38-36(44)26-14-9-6-10-15-26)28-22-27(47-19-11-18-41)16-17-29(28)40(35)37(45)31(20-24(2)3)39(30)32(42)21-25-12-7-5-8-13-25/h5-10,12-17,22,24,30-31,34-35,41H,4,11,18-21,23H2,1-3H3,(H,38,44)/t30?,31-,34-,35+/m0/s1
InChIKeyJZXPLTASILWHQQ-JXHUNUOLSA-N
MW641.77 g/mol
LogP4.46
Rot. Bonds13

About 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

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 (PubChem CID 6710316) has the molecular formula C37H43N3O7 and a molecular weight of 641.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID6710316
Molecular FormulaC37H43N3O7
Molecular Weight641.77 g/mol
Exact Mass641.31
IUPAC Nameethyl 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
SMILESCCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c3cc(OCCCO)ccc3N2C(=O)[C@H](CC(C)C)N1C(=O)Cc1ccccc1
InChIInChI=1S/C37H43N3O7/c1-4-46-33(43)23-30-35-34(38-36(44)26-14-9-6-10-15-26)28-22-27(47-19-11-18-41)16-17-29(28)40(35)37(45)31(20-24(2)3)39(30)32(42)21-25-12-7-5-8-13-25/h5-10,12-17,22,24,30-31,34-35,41H,4,11,18-21,23H2,1-3H3,(H,38,44)/t30?,31-,34-,35+/m0/s1
InChIKeyJZXPLTASILWHQQ-JXHUNUOLSA-N
XLogP4.46
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.77
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate
CID 23748036
[(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-benzamido-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate
CID 23947587
[(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
[(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate
CID 23947557
ethyl 2-[2-[4-(3-hydroxyphenoxy)butoxy]-9H-fluoren-9-yl]acetate
CID 91051200
ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
CID 15106525
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c3cc(OCCCO)ccc3N2C(=O)[C@H](CC(C)C)N1C(=O)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is JZXPLTASILWHQQ-JXHUNUOLSA-N. The full InChI is InChI=1S/C37H43N3O7/c1-4-46-33(43)23-30-35-34(38-36(44)26-14-9-6-10-15-26)28-22-27(47-19-11-18-41)16-17-29(28)40(35)37(45)31(20-24(2)3)39(30)32(42)21-25-12-7-5-8-13-25/h5-10,12-17,22,24,30-31,34-35,41H,4,11,18-21,23H2,1-3H3,(H,38,44)/t30?,31-,34-,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 641.77 g/mol, XLogP of 4.46, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6710316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).