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-(cyclohexen-1-yl)ethyl]acetamide

C41H47N5O6 — CID 44601855

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-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C41H47N5O6/c1-2-41-32(39(49)44-18-20-45(21-19-44)40(50)35-11-7-23-52-35)24-29(26-36(47)42-16-14-27-8-4-3-5-9-27)38(48)46(41)17-15-31-30-13-12-28(34-10-6-22-51-34)25-33(30)43-37(31)41/h6-8,10-13,22-23,25,29,32,43H,2-5,9,14-21,24,26H2,1H3,(H,42,47)/t29-,32-,41+/m1/s1
InChIKeyXVEKFUOWXPWGOE-PJVGSIFESA-N
MW705.86 g/mol
LogP6.03
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-(cyclohexen-1-yl)ethyl]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-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 44601855) has the molecular formula C41H47N5O6 and a molecular weight of 705.86 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-(cyclohexen-1-yl)ethyl]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-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID44601855
Molecular FormulaC41H47N5O6
Molecular Weight705.86 g/mol
Exact Mass705.35
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-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C41H47N5O6/c1-2-41-32(39(49)44-18-20-45(21-19-44)40(50)35-11-7-23-52-35)24-29(26-36(47)42-16-14-27-8-4-3-5-9-27)38(48)46(41)17-15-31-30-13-12-28(34-10-6-22-51-34)25-33(30)43-37(31)41/h6-8,10-13,22-23,25,29,32,43H,2-5,9,14-21,24,26H2,1H3,(H,42,47)/t29-,32-,41+/m1/s1
InChIKeyXVEKFUOWXPWGOE-PJVGSIFESA-N
XLogP6.03
TPSA132.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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-(cyclohexen-1-yl)ethyl]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-(cyclohexen-1-yl)ethyl]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-(cyclohexen-1-yl)ethyl]acetamide (CID 44601855) 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-(cyclohexen-1-yl)ethyl]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-(cyclohexen-1-yl)ethyl]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-(cyclohexen-1-yl)ethyl]acetamide is CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)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-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is XVEKFUOWXPWGOE-PJVGSIFESA-N. The full InChI is InChI=1S/C41H47N5O6/c1-2-41-32(39(49)44-18-20-45(21-19-44)40(50)35-11-7-23-52-35)24-29(26-36(47)42-16-14-27-8-4-3-5-9-27)38(48)46(41)17-15-31-30-13-12-28(34-10-6-22-51-34)25-33(30)43-37(31)41/h6-8,10-13,22-23,25,29,32,43H,2-5,9,14-21,24,26H2,1H3,(H,42,47)/t29-,32-,41+/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-(cyclohexen-1-yl)ethyl]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-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 705.86 g/mol, XLogP of 6.03, 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)-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-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 44601855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).