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

C39H40ClF3N4O3 — CID 44601679

IUPAC2-[(1S,3R,12bS)-9-chloro-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C39H40ClF3N4O3/c40-29-12-13-33-31(23-29)30-15-19-47-36(49)27(22-34(48)44-24-26-10-7-11-28(20-26)39(41,42)43)21-32(37(50)46-17-5-2-6-18-46)38(47,35(30)45-33)16-14-25-8-3-1-4-9-25/h1,3-4,7-13,20,23,27,32,45H,2,5-6,14-19,21-22,24H2,(H,44,48)/t27-,32-,38+/m1/s1
InChIKeyXPAJYNWNBWFMHU-VCPXIPQASA-N
MW705.22 g/mol
LogP7.41
Rot. Bonds8

About 2-[(1S,3R,12bS)-9-chloro-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-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-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 44601679) has the molecular formula C39H40ClF3N4O3 and a molecular weight of 705.22 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-9-chloro-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-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-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID44601679
Molecular FormulaC39H40ClF3N4O3
Molecular Weight705.22 g/mol
Exact Mass704.27
IUPAC Name2-[(1S,3R,12bS)-9-chloro-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C39H40ClF3N4O3/c40-29-12-13-33-31(23-29)30-15-19-47-36(49)27(22-34(48)44-24-26-10-7-11-28(20-26)39(41,42)43)21-32(37(50)46-17-5-2-6-18-46)38(47,35(30)45-33)16-14-25-8-3-1-4-9-25/h1,3-4,7-13,20,23,27,32,45H,2,5-6,14-19,21-22,24H2,(H,44,48)/t27-,32-,38+/m1/s1
InChIKeyXPAJYNWNBWFMHU-VCPXIPQASA-N
XLogP7.41
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.22
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,3R,12bS)-9-chloro-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-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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Related Compounds

2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 44601635
2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 44601640
2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 44602135
2-[(1S,3R,12bS)-9-chloro-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide
CID 44601625
2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide
CID 139092850
3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide
CID 44601923
2-(2,3-dihydro-1H-inden-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 86955297
2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 44602105
2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3901695
2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 44602150
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146387772
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86993073

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,12bS)-9-chloro-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-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-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 44601679) is 2-[(1S,3R,12bS)-9-chloro-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-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-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-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-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is O=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(1S,3R,12bS)-9-chloro-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is XPAJYNWNBWFMHU-VCPXIPQASA-N. The full InChI is InChI=1S/C39H40ClF3N4O3/c40-29-12-13-33-31(23-29)30-15-19-47-36(49)27(22-34(48)44-24-26-10-7-11-28(20-26)39(41,42)43)21-32(37(50)46-17-5-2-6-18-46)38(47,35(30)45-33)16-14-25-8-3-1-4-9-25/h1,3-4,7-13,20,23,27,32,45H,2,5-6,14-19,21-22,24H2,(H,44,48)/t27-,32-,38+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-9-chloro-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-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-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 705.22 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,12bS)-9-chloro-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 44601679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).