2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide

C33H40ClN5O6 — CID 44601705

IUPAC2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide
SMILESCC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C33H40ClN5O6/c1-3-33-25(31(42)37-12-14-38(15-13-37)32(43)27-6-4-17-45-27)18-21(19-28(40)35-10-5-16-44-2)30(41)39(33)11-9-23-24-20-22(34)7-8-26(24)36-29(23)33/h4,6-8,17,20-21,25,36H,3,5,9-16,18-19H2,1-2H3,(H,35,40)/t21-,25-,33+/m1/s1
InChIKeyOMPKPSXWTLPOEQ-BIYCLXHCSA-N
MW638.17 g/mol
LogP3.57
Rot. Bonds9

About 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide

2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 44601705) has the molecular formula C33H40ClN5O6 and a molecular weight of 638.17 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide
PubChem CID44601705
Molecular FormulaC33H40ClN5O6
Molecular Weight638.17 g/mol
Exact Mass637.27
IUPAC Name2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide
SMILESCC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C33H40ClN5O6/c1-3-33-25(31(42)37-12-14-38(15-13-37)32(43)27-6-4-17-45-27)18-21(19-28(40)35-10-5-16-44-2)30(41)39(33)11-9-23-24-20-22(34)7-8-26(24)36-29(23)33/h4,6-8,17,20-21,25,36H,3,5,9-16,18-19H2,1-2H3,(H,35,40)/t21-,25-,33+/m1/s1
InChIKeyOMPKPSXWTLPOEQ-BIYCLXHCSA-N
XLogP3.57
TPSA128.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.17
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide (CID 44601705) is 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide is CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is OMPKPSXWTLPOEQ-BIYCLXHCSA-N. The full InChI is InChI=1S/C33H40ClN5O6/c1-3-33-25(31(42)37-12-14-38(15-13-37)32(43)27-6-4-17-45-27)18-21(19-28(40)35-10-5-16-44-2)30(41)39(33)11-9-23-24-20-22(34)7-8-26(24)36-29(23)33/h4,6-8,17,20-21,25,36H,3,5,9-16,18-19H2,1-2H3,(H,35,40)/t21-,25-,33+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide?
2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 638.17 g/mol, XLogP of 3.57, 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)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 44601705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).