2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C43H50N4O4 — CID 44602135

IUPAC2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESO=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCC1=CCCCC1
InChIInChI=1S/C43H50N4O4/c48-39(44-22-19-31-13-6-2-7-14-31)29-33-27-36(42(50)46-23-8-3-9-24-46)43(21-18-30-11-4-1-5-12-30)40-35(20-25-47(43)41(33)49)34-17-16-32(28-37(34)45-40)38-15-10-26-51-38/h1,4-5,10-13,15-17,26,28,33,36,45H,2-3,6-9,14,18-25,27,29H2,(H,44,48)/t33-,36-,43+/m1/s1
InChIKeyYRFLMFSBLKOMKK-QDHFEUEASA-N
MW686.90 g/mol
LogP7.69
Rot. Bonds10

About 2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 44602135) has the molecular formula C43H50N4O4 and a molecular weight of 686.90 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-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)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID44602135
Molecular FormulaC43H50N4O4
Molecular Weight686.90 g/mol
Exact Mass686.38
IUPAC Name2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESO=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCC1=CCCCC1
InChIInChI=1S/C43H50N4O4/c48-39(44-22-19-31-13-6-2-7-14-31)29-33-27-36(42(50)46-23-8-3-9-24-46)43(21-18-30-11-4-1-5-12-30)40-35(20-25-47(43)41(33)49)34-17-16-32(28-37(34)45-40)38-15-10-26-51-38/h1,4-5,10-13,15-17,26,28,33,36,45H,2-3,6-9,14,18-25,27,29H2,(H,44,48)/t33-,36-,43+/m1/s1
InChIKeyYRFLMFSBLKOMKK-QDHFEUEASA-N
XLogP7.69
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-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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Related Compounds

2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 44602105
2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 44602118
2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 44601640
2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 44601800
2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 44601773
2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 44601635
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-phenylpropylamino)acetamide
CID 108993941
2-[1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-5-(morpholine-4-carbonyl)-2-oxo-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide
CID 46904007
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
CID 6571371
N'-benzyl-N-[2-(cyclohexen-1-yl)ethyl]propanediamide
CID 108942883
N-[2-(cyclohexen-1-yl)ethyl]-3-(3-phenylpropylamino)propanamide
CID 109014685
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 46295211

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-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)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 44602135) is 2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-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)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-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)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is O=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCC1=CCCCC1.
What is the InChIKey of 2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is YRFLMFSBLKOMKK-QDHFEUEASA-N. The full InChI is InChI=1S/C43H50N4O4/c48-39(44-22-19-31-13-6-2-7-14-31)29-33-27-36(42(50)46-23-8-3-9-24-46)43(21-18-30-11-4-1-5-12-30)40-35(20-25-47(43)41(33)49)34-17-16-32(28-37(34)45-40)38-15-10-26-51-38/h1,4-5,10-13,15-17,26,28,33,36,45H,2-3,6-9,14,18-25,27,29H2,(H,44,48)/t33-,36-,43+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-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 686.90 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-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 44602135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).