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-[2-(cyclohexen-1-yl)ethyl]acetamide

C37H44ClN5O5 — CID 44601700

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-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C37H44ClN5O5/c1-2-37-29(35(46)41-16-18-42(19-17-41)36(47)31-9-6-20-48-31)21-25(22-32(44)39-14-12-24-7-4-3-5-8-24)34(45)43(37)15-13-27-28-23-26(38)10-11-30(28)40-33(27)37/h6-7,9-11,20,23,25,29,40H,2-5,8,12-19,21-22H2,1H3,(H,39,44)/t25-,29-,37+/m1/s1
InChIKeyWZPOYQSXNGFMJB-JYOXVXTISA-N
MW674.24 g/mol
LogP5.42
Rot. Bonds8

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-[2-(cyclohexen-1-yl)ethyl]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-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 44601700) has the molecular formula C37H44ClN5O5 and a molecular weight of 674.24 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-[2-(cyclohexen-1-yl)ethyl]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-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID44601700
Molecular FormulaC37H44ClN5O5
Molecular Weight674.24 g/mol
Exact Mass673.30
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-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C37H44ClN5O5/c1-2-37-29(35(46)41-16-18-42(19-17-41)36(47)31-9-6-20-48-31)21-25(22-32(44)39-14-12-24-7-4-3-5-8-24)34(45)43(37)15-13-27-28-23-26(38)10-11-30(28)40-33(27)37/h6-7,9-11,20,23,25,29,40H,2-5,8,12-19,21-22H2,1H3,(H,39,44)/t25-,29-,37+/m1/s1
InChIKeyWZPOYQSXNGFMJB-JYOXVXTISA-N
XLogP5.42
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.24
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[2-(cyclohexen-1-yl)ethyl]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-[2-(cyclohexen-1-yl)ethyl]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-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 44601700) 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-[2-(cyclohexen-1-yl)ethyl]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-[2-(cyclohexen-1-yl)ethyl]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-[2-(cyclohexen-1-yl)ethyl]acetamide is CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)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-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is WZPOYQSXNGFMJB-JYOXVXTISA-N. The full InChI is InChI=1S/C37H44ClN5O5/c1-2-37-29(35(46)41-16-18-42(19-17-41)36(47)31-9-6-20-48-31)21-25(22-32(44)39-14-12-24-7-4-3-5-8-24)34(45)43(37)15-13-27-28-23-26(38)10-11-30(28)40-33(27)37/h6-7,9-11,20,23,25,29,40H,2-5,8,12-19,21-22H2,1H3,(H,39,44)/t25-,29-,37+/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-[2-(cyclohexen-1-yl)ethyl]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-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 674.24 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 44601700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).