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

C40H50N8O6 — CID 44601975

IUPAC3-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-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)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C40H50N8O6/c1-4-40-31(38(52)46-18-20-47(21-19-46)39(53)33-7-5-22-54-33)24-28(25-34(49)42-13-6-15-45-17-14-41-26-45)37(51)48(40)16-12-30-29-10-8-27(9-11-35(50)44(2)3)23-32(29)43-36(30)40/h5,7-8,10,14,17,22-23,26,28,31,43H,4,6,9,11-13,15-16,18-21,24-25H2,1-3H3,(H,42,49)/t28-,31-,40+/m1/s1
InChIKeyDEHLGSSNRCELOV-XNIXQABXSA-N
MW738.89 g/mol
LogP3.19
Rot. Bonds12

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

3-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide (PubChem CID 44601975) has the molecular formula C40H50N8O6 and a molecular weight of 738.89 g/mol. Its IUPAC name is 3-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-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)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide
PubChem CID44601975
Molecular FormulaC40H50N8O6
Molecular Weight738.89 g/mol
Exact Mass738.39
IUPAC Name3-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-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)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C40H50N8O6/c1-4-40-31(38(52)46-18-20-47(21-19-46)39(53)33-7-5-22-54-33)24-28(25-34(49)42-13-6-15-45-17-14-41-26-45)37(51)48(40)16-12-30-29-10-8-27(9-11-35(50)44(2)3)23-32(29)43-36(30)40/h5,7-8,10,14,17,22-23,26,28,31,43H,4,6,9,11-13,15-16,18-21,24-25H2,1-3H3,(H,42,49)/t28-,31-,40+/m1/s1
InChIKeyDEHLGSSNRCELOV-XNIXQABXSA-N
XLogP3.19
TPSA157.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.89
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-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)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-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)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide (CID 44601975) is 3-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-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)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-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)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-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)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 3-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide?
The InChIKey is DEHLGSSNRCELOV-XNIXQABXSA-N. The full InChI is InChI=1S/C40H50N8O6/c1-4-40-31(38(52)46-18-20-47(21-19-46)39(53)33-7-5-22-54-33)24-28(25-34(49)42-13-6-15-45-17-14-41-26-45)37(51)48(40)16-12-30-29-10-8-27(9-11-35(50)44(2)3)23-32(29)43-36(30)40/h5,7-8,10,14,17,22-23,26,28,31,43H,4,6,9,11-13,15-16,18-21,24-25H2,1-3H3,(H,42,49)/t28-,31-,40+/m1/s1.
What are the key properties of 3-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide?
3-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide has a molecular weight of 738.89 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 44601975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).