methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C28H34N4O3 — CID 74451133

IUPACmethyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C2CC(NCCNC(C)=O)CC(c3ccc(C)cc3)N12
InChIInChI=1S/C28H34N4O3/c1-17-8-10-19(11-9-17)24-14-20(30-13-12-29-18(2)33)15-25-27-22(16-26(32(24)25)28(34)35-3)21-6-4-5-7-23(21)31-27/h4-11,20,24-26,30-31H,12-16H2,1-3H3,(H,29,33)
InChIKeyKFIDKOIJKFVSEG-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 74451133) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
PubChem CID74451133
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Namemethyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C2CC(NCCNC(C)=O)CC(c3ccc(C)cc3)N12
InChIInChI=1S/C28H34N4O3/c1-17-8-10-19(11-9-17)24-14-20(30-13-12-29-18(2)33)15-25-27-22(16-26(32(24)25)28(34)35-3)21-6-4-5-7-23(21)31-27/h4-11,20,24-26,30-31H,12-16H2,1-3H3,(H,29,33)
InChIKeyKFIDKOIJKFVSEG-UHFFFAOYSA-N
XLogP3.55
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-acetamidoethylamino)-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 74736452
methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991359
methyl (2R,4S,6S,12bR)-4-(4-fluorophenyl)-2-(2-hydroxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389956
methyl (2S,4S,6S,12bR)-2-(2-hydroxyethylamino)-4-(4-propan-2-ylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 40780343
methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991371
methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389838
methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 75061419
methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389984
methyl (2R,4S,6S,12bR)-2-[2-(1H-imidazol-5-yl)ethylamino]-4-phenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991337
methyl (2R,4S,6S,12bR)-4-phenyl-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991343
methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389654
methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 75061432

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The IUPAC name of methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 74451133) is methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.
What is the SMILES notation for methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The canonical SMILES for methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C2CC(NCCNC(C)=O)CC(c3ccc(C)cc3)N12.
What is the InChIKey of methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The InChIKey is KFIDKOIJKFVSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-17-8-10-19(11-9-17)24-14-20(30-13-12-29-18(2)33)15-25-27-22(16-26(32(24)25)28(34)35-3)21-6-4-5-7-23(21)31-27/h4-11,20,24-26,30-31H,12-16H2,1-3H3,(H,29,33).
What are the key properties of methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 74451133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).