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-[3-(dimethylamino)propyl]acetamide

C38H46N6O6 — CID 44601861

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-[3-(dimethylamino)propyl]acetamide
SMILESCC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C38H46N6O6/c1-4-38-29(36(47)42-16-18-43(19-17-42)37(48)32-9-6-21-50-32)22-26(24-33(45)39-13-7-14-41(2)3)35(46)44(38)15-12-28-27-11-10-25(31-8-5-20-49-31)23-30(27)40-34(28)38/h5-6,8-11,20-21,23,26,29,40H,4,7,12-19,22,24H2,1-3H3,(H,39,45)/t26-,29-,38+/m1/s1
InChIKeyYBNSBYGDGYRXQM-WKHFYTRQSA-N
MW682.82 g/mol
LogP4.09
Rot. Bonds10

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-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]acetamide (PubChem CID 44601861) has the molecular formula C38H46N6O6 and a molecular weight of 682.82 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-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]acetamide
PubChem CID44601861
Molecular FormulaC38H46N6O6
Molecular Weight682.82 g/mol
Exact Mass682.35
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-[3-(dimethylamino)propyl]acetamide
SMILESCC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C38H46N6O6/c1-4-38-29(36(47)42-16-18-43(19-17-42)37(48)32-9-6-21-50-32)22-26(24-33(45)39-13-7-14-41(2)3)35(46)44(38)15-12-28-27-11-10-25(31-8-5-20-49-31)23-30(27)40-34(28)38/h5-6,8-11,20-21,23,26,29,40H,4,7,12-19,22,24H2,1-3H3,(H,39,45)/t26-,29-,38+/m1/s1
InChIKeyYBNSBYGDGYRXQM-WKHFYTRQSA-N
XLogP4.09
TPSA135.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.82
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]acetamide (CID 44601861) 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-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]acetamide is CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)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-[3-(dimethylamino)propyl]acetamide?
The InChIKey is YBNSBYGDGYRXQM-WKHFYTRQSA-N. The full InChI is InChI=1S/C38H46N6O6/c1-4-38-29(36(47)42-16-18-43(19-17-42)37(48)32-9-6-21-50-32)22-26(24-33(45)39-13-7-14-41(2)3)35(46)44(38)15-12-28-27-11-10-25(31-8-5-20-49-31)23-30(27)40-34(28)38/h5-6,8-11,20-21,23,26,29,40H,4,7,12-19,22,24H2,1-3H3,(H,39,45)/t26-,29-,38+/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-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]acetamide has a molecular weight of 682.82 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 44601861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).