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

C38H40F3N5O6 — CID 44601828

IUPAC2-[(1S,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-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(OC)cc4c3CCN1C(=O)C(CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C38H40F3N5O6/c1-3-37-29(35(49)44-13-15-45(16-14-44)36(50)31-8-5-17-52-31)19-24(20-32(47)42-22-23-6-4-7-25(18-23)38(39,40)41)34(48)46(37)12-11-27-28-21-26(51-2)9-10-30(28)43-33(27)37/h4-10,17-18,21,24,29,43H,3,11-16,19-20,22H2,1-2H3,(H,42,47)/t24?,29-,37+/m1/s1
InChIKeyBQHULSGPCWQVFG-QVCNBLRGSA-N
MW719.76 g/mol
LogP5.11
Rot. Bonds8

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

2-[(1S,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 44601828) has the molecular formula C38H40F3N5O6 and a molecular weight of 719.76 g/mol. Its IUPAC name is 2-[(1S,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-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,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID44601828
Molecular FormulaC38H40F3N5O6
Molecular Weight719.76 g/mol
Exact Mass719.29
IUPAC Name2-[(1S,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-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(OC)cc4c3CCN1C(=O)C(CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C38H40F3N5O6/c1-3-37-29(35(49)44-13-15-45(16-14-44)36(50)31-8-5-17-52-31)19-24(20-32(47)42-22-23-6-4-7-25(18-23)38(39,40)41)34(48)46(37)12-11-27-28-21-26(51-2)9-10-30(28)43-33(27)37/h4-10,17-18,21,24,29,43H,3,11-16,19-20,22H2,1-2H3,(H,42,47)/t24?,29-,37+/m1/s1
InChIKeyBQHULSGPCWQVFG-QVCNBLRGSA-N
XLogP5.11
TPSA128.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.76
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-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,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-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,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 44601828) is 2-[(1S,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-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,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-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,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-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(OC)cc4c3CCN1C(=O)C(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,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is BQHULSGPCWQVFG-QVCNBLRGSA-N. The full InChI is InChI=1S/C38H40F3N5O6/c1-3-37-29(35(49)44-13-15-45(16-14-44)36(50)31-8-5-17-52-31)19-24(20-32(47)42-22-23-6-4-7-25(18-23)38(39,40)41)34(48)46(37)12-11-27-28-21-26(51-2)9-10-30(28)43-33(27)37/h4-10,17-18,21,24,29,43H,3,11-16,19-20,22H2,1-2H3,(H,42,47)/t24?,29-,37+/m1/s1.
What are the key properties of 2-[(1S,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(1S,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-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 719.76 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-9-methoxy-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 44601828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).