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-(2-pyridin-2-ylethyl)acetamide

C39H44N6O5 — CID 44601852

IUPAC2-[(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-(2-pyridin-2-ylethyl)acetamide
SMILESCC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C39H44N6O5/c1-2-39-31(38(49)44-19-17-43(18-20-44)36(47)25-8-9-25)22-27(24-34(46)41-15-12-28-6-3-4-14-40-28)37(48)45(39)16-13-30-29-11-10-26(33-7-5-21-50-33)23-32(29)42-35(30)39/h3-7,10-11,14,21,23,25,27,31,42H,2,8-9,12-13,15-20,22,24H2,1H3,(H,41,46)/t27-,31-,39+/m1/s1
InChIKeyQPXYEGFIBFRXLA-MEXPPZTLSA-N
MW676.82 g/mol
LogP4.28
Rot. Bonds9

About 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-(2-pyridin-2-ylethyl)acetamide

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-(2-pyridin-2-ylethyl)acetamide (PubChem CID 44601852) has the molecular formula C39H44N6O5 and a molecular weight of 676.82 g/mol. Its IUPAC name is 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-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(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-(2-pyridin-2-ylethyl)acetamide
PubChem CID44601852
Molecular FormulaC39H44N6O5
Molecular Weight676.82 g/mol
Exact Mass676.34
IUPAC Name2-[(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-(2-pyridin-2-ylethyl)acetamide
SMILESCC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C39H44N6O5/c1-2-39-31(38(49)44-19-17-43(18-20-44)36(47)25-8-9-25)22-27(24-34(46)41-15-12-28-6-3-4-14-40-28)37(48)45(39)16-13-30-29-11-10-26(33-7-5-21-50-33)23-32(29)42-35(30)39/h3-7,10-11,14,21,23,25,27,31,42H,2,8-9,12-13,15-20,22,24H2,1H3,(H,41,46)/t27-,31-,39+/m1/s1
InChIKeyQPXYEGFIBFRXLA-MEXPPZTLSA-N
XLogP4.28
TPSA131.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.82
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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-(2-pyridin-2-ylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 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-(2-pyridin-2-ylethyl)acetamide (CID 44601852) is 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-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 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-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 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-(2-pyridin-2-ylethyl)acetamide is CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 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-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is QPXYEGFIBFRXLA-MEXPPZTLSA-N. The full InChI is InChI=1S/C39H44N6O5/c1-2-39-31(38(49)44-19-17-43(18-20-44)36(47)25-8-9-25)22-27(24-34(46)41-15-12-28-6-3-4-14-40-28)37(48)45(39)16-13-30-29-11-10-26(33-7-5-21-50-33)23-32(29)42-35(30)39/h3-7,10-11,14,21,23,25,27,31,42H,2,8-9,12-13,15-20,22,24H2,1H3,(H,41,46)/t27-,31-,39+/m1/s1.
What are the key properties of 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-(2-pyridin-2-ylethyl)acetamide?
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-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 676.82 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 44601852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).