3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide

C44H58N6O6 — CID 44601966

IUPAC3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide
SMILESCC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C44H58N6O6/c1-7-44-35(42(54)48-21-23-49(24-22-48)43(55)37-12-9-25-56-37)27-32(28-38(51)45-19-17-30(4)11-8-10-29(2)3)41(53)50(44)20-18-34-33-15-13-31(14-16-39(52)47(5)6)26-36(33)46-40(34)44/h9-10,12-13,15,17,25-26,32,35,46H,7-8,11,14,16,18-24,27-28H2,1-6H3,(H,45,51)/b30-17+/t32-,35-,44+/m1/s1
InChIKeyTZEKKTXBRXLPCK-VSFPPHMSSA-N
MW766.98 g/mol
LogP5.59
Rot. Bonds13

About 3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide

3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide (PubChem CID 44601966) has the molecular formula C44H58N6O6 and a molecular weight of 766.98 g/mol. Its IUPAC name is 3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide
PubChem CID44601966
Molecular FormulaC44H58N6O6
Molecular Weight766.98 g/mol
Exact Mass766.44
IUPAC Name3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide
SMILESCC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C44H58N6O6/c1-7-44-35(42(54)48-21-23-49(24-22-48)43(55)37-12-9-25-56-37)27-32(28-38(51)45-19-17-30(4)11-8-10-29(2)3)41(53)50(44)20-18-34-33-15-13-31(14-16-39(52)47(5)6)26-36(33)46-40(34)44/h9-10,12-13,15,17,25-26,32,35,46H,7-8,11,14,16,18-24,27-28H2,1-6H3,(H,45,51)/b30-17+/t32-,35-,44+/m1/s1
InChIKeyTZEKKTXBRXLPCK-VSFPPHMSSA-N
XLogP5.59
TPSA139.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.98
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide (CID 44601966) is 3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide is CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide?
The InChIKey is TZEKKTXBRXLPCK-VSFPPHMSSA-N. The full InChI is InChI=1S/C44H58N6O6/c1-7-44-35(42(54)48-21-23-49(24-22-48)43(55)37-12-9-25-56-37)27-32(28-38(51)45-19-17-30(4)11-8-10-29(2)3)41(53)50(44)20-18-34-33-15-13-31(14-16-39(52)47(5)6)26-36(33)46-40(34)44/h9-10,12-13,15,17,25-26,32,35,46H,7-8,11,14,16,18-24,27-28H2,1-6H3,(H,45,51)/b30-17+/t32-,35-,44+/m1/s1.
What are the key properties of 3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide?
3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide has a molecular weight of 766.98 g/mol, XLogP of 5.59, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,12bS)-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 44601966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).