2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C37H37ClF3N5O5 — CID 44601703

IUPAC2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C37H37ClF3N5O5/c1-2-36-28(34(49)44-12-14-45(15-13-44)35(50)30-7-4-16-51-30)18-23(19-31(47)42-21-22-5-3-6-24(17-22)37(39,40)41)33(48)46(36)11-10-26-27-20-25(38)8-9-29(27)43-32(26)36/h3-9,16-17,20,23,28,43H,2,10-15,18-19,21H2,1H3,(H,42,47)/t23-,28-,36+/m1/s1
InChIKeyAJQGGOFYOSWXGI-IDIYRDGGSA-N
MW724.18 g/mol
LogP5.75
Rot. Bonds7

About 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 44601703) has the molecular formula C37H37ClF3N5O5 and a molecular weight of 724.18 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID44601703
Molecular FormulaC37H37ClF3N5O5
Molecular Weight724.18 g/mol
Exact Mass723.24
IUPAC Name2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C37H37ClF3N5O5/c1-2-36-28(34(49)44-12-14-45(15-13-44)35(50)30-7-4-16-51-30)18-23(19-31(47)42-21-22-5-3-6-24(17-22)37(39,40)41)33(48)46(36)11-10-26-27-20-25(38)8-9-29(27)43-32(26)36/h3-9,16-17,20,23,28,43H,2,10-15,18-19,21H2,1H3,(H,42,47)/t23-,28-,36+/m1/s1
InChIKeyAJQGGOFYOSWXGI-IDIYRDGGSA-N
XLogP5.75
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.18
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 44601703) is 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is AJQGGOFYOSWXGI-IDIYRDGGSA-N. The full InChI is InChI=1S/C37H37ClF3N5O5/c1-2-36-28(34(49)44-12-14-45(15-13-44)35(50)30-7-4-16-51-30)18-23(19-31(47)42-21-22-5-3-6-24(17-22)37(39,40)41)33(48)46(36)11-10-26-27-20-25(38)8-9-29(27)43-32(26)36/h3-9,16-17,20,23,28,43H,2,10-15,18-19,21H2,1H3,(H,42,47)/t23-,28-,36+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 724.18 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 44601703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).