3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide

C41H54N6O5 — CID 44601923

IUPAC3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CC3
InChIInChI=1S/C41H54N6O5/c1-45(2)37(49)13-11-29-10-12-32-33-16-20-47-39(50)30(27-36(48)43-19-15-31-9-5-6-18-42-31)26-34(40(51)46-21-23-52-24-22-46)41(47,38(33)44-35(32)25-29)17-14-28-7-3-4-8-28/h5-6,9-10,12,18,25,28,30,34,44H,3-4,7-8,11,13-17,19-24,26-27H2,1-2H3,(H,43,48)/t30-,34-,41+/m1/s1
InChIKeyUNRSLLAQEYGOAH-RNZOVFKSSA-N
MW710.92 g/mol
LogP4.38
Rot. Bonds12

About 3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide

3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide (PubChem CID 44601923) has the molecular formula C41H54N6O5 and a molecular weight of 710.92 g/mol. Its IUPAC name is 3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide
PubChem CID44601923
Molecular FormulaC41H54N6O5
Molecular Weight710.92 g/mol
Exact Mass710.42
IUPAC Name3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CC3
InChIInChI=1S/C41H54N6O5/c1-45(2)37(49)13-11-29-10-12-32-33-16-20-47-39(50)30(27-36(48)43-19-15-31-9-5-6-18-42-31)26-34(40(51)46-21-23-52-24-22-46)41(47,38(33)44-35(32)25-29)17-14-28-7-3-4-8-28/h5-6,9-10,12,18,25,28,30,34,44H,3-4,7-8,11,13-17,19-24,26-27H2,1-2H3,(H,43,48)/t30-,34-,41+/m1/s1
InChIKeyUNRSLLAQEYGOAH-RNZOVFKSSA-N
XLogP4.38
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.92
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide with MolForge

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Related Compounds

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
3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide
CID 44601897
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-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 44601679
2-[(1S,3R,12bS)-9-chloro-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide
CID 44601625
3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91921094
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-pyridin-2-ylethyl)acetamide
CID 79608018
2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 53299456
N-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 83273950
2-[1-[(4-tert-butylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 166541858
3-[(4R)-1-naphthalen-1-yl-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 124841892
2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide;hydrochloride
CID 110283963

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-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-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide (CID 44601923) is 3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-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-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-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-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide is CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CC3.
What is the InChIKey of 3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide?
The InChIKey is UNRSLLAQEYGOAH-RNZOVFKSSA-N. The full InChI is InChI=1S/C41H54N6O5/c1-45(2)37(49)13-11-29-10-12-32-33-16-20-47-39(50)30(27-36(48)43-19-15-31-9-5-6-18-42-31)26-34(40(51)46-21-23-52-24-22-46)41(47,38(33)44-35(32)25-29)17-14-28-7-3-4-8-28/h5-6,9-10,12,18,25,28,30,34,44H,3-4,7-8,11,13-17,19-24,26-27H2,1-2H3,(H,43,48)/t30-,34-,41+/m1/s1.
What are the key properties of 3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide?
3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide has a molecular weight of 710.92 g/mol, XLogP of 4.38, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 44601923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).