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

C27H35ClN4O5 — CID 44601625

IUPAC2-[(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
SMILESCOCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O
InChIInChI=1S/C27H35ClN4O5/c1-27-21(26(35)31-9-12-37-13-10-31)14-17(15-23(33)29-7-3-11-36-2)25(34)32(27)8-6-19-20-16-18(28)4-5-22(20)30-24(19)27/h4-5,16-17,21,30H,3,6-15H2,1-2H3,(H,29,33)/t17-,21-,27+/m1/s1
InChIKeyXTKHJMHKNPUKNV-QHOOGPDPSA-N
MW531.05 g/mol
LogP2.46
Rot. Bonds7

About 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

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 (PubChem CID 44601625) has the molecular formula C27H35ClN4O5 and a molecular weight of 531.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID44601625
Molecular FormulaC27H35ClN4O5
Molecular Weight531.05 g/mol
Exact Mass530.23
IUPAC Name2-[(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
SMILESCOCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O
InChIInChI=1S/C27H35ClN4O5/c1-27-21(26(35)31-9-12-37-13-10-31)14-17(15-23(33)29-7-3-11-36-2)25(34)32(27)8-6-19-20-16-18(28)4-5-22(20)30-24(19)27/h4-5,16-17,21,30H,3,6-15H2,1-2H3,(H,29,33)/t17-,21-,27+/m1/s1
InChIKeyXTKHJMHKNPUKNV-QHOOGPDPSA-N
XLogP2.46
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.05
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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,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
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,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-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide
CID 139092850
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,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-(3-imidazol-1-ylpropyl)acetamide
CID 44601801
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)-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-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 44601795
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O.
What is the InChIKey of 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?
The InChIKey is XTKHJMHKNPUKNV-QHOOGPDPSA-N. The full InChI is InChI=1S/C27H35ClN4O5/c1-27-21(26(35)31-9-12-37-13-10-31)14-17(15-23(33)29-7-3-11-36-2)25(34)32(27)8-6-19-20-16-18(28)4-5-22(20)30-24(19)27/h4-5,16-17,21,30H,3,6-15H2,1-2H3,(H,29,33)/t17-,21-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 531.05 g/mol, XLogP of 2.46, 7 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-methyl-1-(morpholine-4-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 44601625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).