3-[(1S,3R,12bS)-3-[2-[3-(dimethylamino)propylamino]-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

C39H53N7O6 — CID 44601971

IUPAC3-[(1S,3R,12bS)-3-[2-[3-(dimethylamino)propylamino]-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)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C39H53N7O6/c1-6-39-30(37(50)44-18-20-45(21-19-44)38(51)32-9-7-22-52-32)24-27(25-33(47)40-15-8-16-42(2)3)36(49)46(39)17-14-29-28-12-10-26(11-13-34(48)43(4)5)23-31(28)41-35(29)39/h7,9-10,12,22-23,27,30,41H,6,8,11,13-21,24-25H2,1-5H3,(H,40,47)/t27-,30-,39+/m1/s1
InChIKeyDGDOXSVTWALFSR-WJFJWEARSA-N
MW715.90 g/mol
LogP2.85
Rot. Bonds12

About 3-[(1S,3R,12bS)-3-[2-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-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 44601971) has the molecular formula C39H53N7O6 and a molecular weight of 715.90 g/mol. Its IUPAC name is 3-[(1S,3R,12bS)-3-[2-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-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 CID44601971
Molecular FormulaC39H53N7O6
Molecular Weight715.90 g/mol
Exact Mass715.41
IUPAC Name3-[(1S,3R,12bS)-3-[2-[3-(dimethylamino)propylamino]-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)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C39H53N7O6/c1-6-39-30(37(50)44-18-20-45(21-19-44)38(51)32-9-7-22-52-32)24-27(25-33(47)40-15-8-16-42(2)3)36(49)46(39)17-14-29-28-12-10-26(11-13-34(48)43(4)5)23-31(28)41-35(29)39/h7,9-10,12,22-23,27,30,41H,6,8,11,13-21,24-25H2,1-5H3,(H,40,47)/t27-,30-,39+/m1/s1
InChIKeyDGDOXSVTWALFSR-WJFJWEARSA-N
XLogP2.85
TPSA142.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.90
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(1S,3R,12bS)-3-[2-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-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 44601971) is 3-[(1S,3R,12bS)-3-[2-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-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)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 3-[(1S,3R,12bS)-3-[2-[3-(dimethylamino)propylamino]-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 DGDOXSVTWALFSR-WJFJWEARSA-N. The full InChI is InChI=1S/C39H53N7O6/c1-6-39-30(37(50)44-18-20-45(21-19-44)38(51)32-9-7-22-52-32)24-27(25-33(47)40-15-8-16-42(2)3)36(49)46(39)17-14-29-28-12-10-26(11-13-34(48)43(4)5)23-31(28)41-35(29)39/h7,9-10,12,22-23,27,30,41H,6,8,11,13-21,24-25H2,1-5H3,(H,40,47)/t27-,30-,39+/m1/s1.
What are the key properties of 3-[(1S,3R,12bS)-3-[2-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-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 715.90 g/mol, XLogP of 2.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,12bS)-3-[2-[3-(dimethylamino)propylamino]-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 44601971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).