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

C33H41N5O6 — CID 44602118

IUPAC2-[(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
SMILESC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCOCC1
InChIInChI=1S/C33H41N5O6/c1-33-26(32(41)37-12-17-43-18-13-37)19-23(21-29(39)34-7-9-36-10-15-42-16-11-36)31(40)38(33)8-6-25-24-5-4-22(28-3-2-14-44-28)20-27(24)35-30(25)33/h2-5,14,20,23,26,35H,6-13,15-19,21H2,1H3,(H,34,39)/t23-,26-,33+/m1/s1
InChIKeyZPIFHDNIPBOUFH-CBBCSGBYSA-N
MW603.72 g/mol
LogP2.36
Rot. Bonds7

About 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

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 (PubChem CID 44602118) has the molecular formula C33H41N5O6 and a molecular weight of 603.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID44602118
Molecular FormulaC33H41N5O6
Molecular Weight603.72 g/mol
Exact Mass603.31
IUPAC Name2-[(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
SMILESC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCOCC1
InChIInChI=1S/C33H41N5O6/c1-33-26(32(41)37-12-17-43-18-13-37)19-23(21-29(39)34-7-9-36-10-15-42-16-11-36)31(40)38(33)8-6-25-24-5-4-22(28-3-2-14-44-28)20-27(24)35-30(25)33/h2-5,14,20,23,26,35H,6-13,15-19,21H2,1H3,(H,34,39)/t23-,26-,33+/m1/s1
InChIKeyZPIFHDNIPBOUFH-CBBCSGBYSA-N
XLogP2.36
TPSA120.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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-methoxypropyl)acetamide
CID 44602104
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
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
(1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44602085
2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 44602150
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
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
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)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 44601820
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is ZPIFHDNIPBOUFH-CBBCSGBYSA-N. The full InChI is InChI=1S/C33H41N5O6/c1-33-26(32(41)37-12-17-43-18-13-37)19-23(21-29(39)34-7-9-36-10-15-42-16-11-36)31(40)38(33)8-6-25-24-5-4-22(28-3-2-14-44-28)20-27(24)35-30(25)33/h2-5,14,20,23,26,35H,6-13,15-19,21H2,1H3,(H,34,39)/t23-,26-,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 603.72 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44602118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).