2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide

C39H46N6O7 — CID 44601862

IUPAC2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C39H46N6O7/c1-2-39-30(37(48)43-13-15-44(16-14-43)38(49)33-6-4-20-52-33)23-27(25-34(46)40-10-12-42-17-21-50-22-18-42)36(47)45(39)11-9-29-28-8-7-26(32-5-3-19-51-32)24-31(28)41-35(29)39/h3-8,19-20,24,27,30,41H,2,9-18,21-23,25H2,1H3,(H,40,46)/t27-,30-,39+/m1/s1
InChIKeySFSOZWFXIRWYHG-WJFJWEARSA-N
MW710.83 g/mol
LogP3.47
Rot. Bonds9

About 2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide

2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 44601862) has the molecular formula C39H46N6O7 and a molecular weight of 710.83 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID44601862
Molecular FormulaC39H46N6O7
Molecular Weight710.83 g/mol
Exact Mass710.34
IUPAC Name2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C39H46N6O7/c1-2-39-30(37(48)43-13-15-44(16-14-43)38(49)33-6-4-20-52-33)23-27(25-34(46)40-10-12-42-17-21-50-22-18-42)36(47)45(39)11-9-29-28-8-7-26(32-5-3-19-51-32)24-31(28)41-35(29)39/h3-8,19-20,24,27,30,41H,2,9-18,21-23,25H2,1H3,(H,40,46)/t27-,30-,39+/m1/s1
InChIKeySFSOZWFXIRWYHG-WJFJWEARSA-N
XLogP3.47
TPSA144.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.83
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 44601862) is 2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide is CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is SFSOZWFXIRWYHG-WJFJWEARSA-N. The full InChI is InChI=1S/C39H46N6O7/c1-2-39-30(37(48)43-13-15-44(16-14-43)38(49)33-6-4-20-52-33)23-27(25-34(46)40-10-12-42-17-21-50-22-18-42)36(47)45(39)11-9-29-28-8-7-26(32-5-3-19-51-32)24-31(28)41-35(29)39/h3-8,19-20,24,27,30,41H,2,9-18,21-23,25H2,1H3,(H,40,46)/t27-,30-,39+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 710.83 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 44601862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).