methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C28H30ClN5O2 — CID 28991350

IUPACmethyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCc3cnc[nH]3)C[C@@H](c3cccc(Cl)c3)N21
InChIInChI=1S/C28H30ClN5O2/c1-36-28(35)26-14-22-21-7-2-3-8-23(21)33-27(22)25-13-20(31-10-9-19-15-30-16-32-19)12-24(34(25)26)17-5-4-6-18(29)11-17/h2-8,11,15-16,20,24-26,31,33H,9-10,12-14H2,1H3,(H,30,32)/t20-,24-,25+,26-/m0/s1
InChIKeyIBHAGWJSZYHIBS-JTMVAAEOSA-N
MW504.03 g/mol
LogP4.72
Rot. Bonds6

About methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 28991350) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
PubChem CID28991350
Molecular FormulaC28H30ClN5O2
Molecular Weight504.03 g/mol
Exact Mass503.21
IUPAC Namemethyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCc3cnc[nH]3)C[C@@H](c3cccc(Cl)c3)N21
InChIInChI=1S/C28H30ClN5O2/c1-36-28(35)26-14-22-21-7-2-3-8-23(21)33-27(22)25-13-20(31-10-9-19-15-30-16-32-19)12-24(34(25)26)17-5-4-6-18(29)11-17/h2-8,11,15-16,20,24-26,31,33H,9-10,12-14H2,1H3,(H,30,32)/t20-,24-,25+,26-/m0/s1
InChIKeyIBHAGWJSZYHIBS-JTMVAAEOSA-N
XLogP4.72
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate with MolForge

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Related Compounds

(3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46206779
methyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
CID 122179872
Ethyl 2-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 156016932
Ethyl 2-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 156017407
ethyl (1R)-2-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 156017562
methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991401
methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991403
methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 40780285
methyl (1S,3R)-1-(4-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 44449784
methyl (1S,3S)-1-(4-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 44449808
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-imidazol-1-ylpropyl)acetamide
CID 44601630
methyl (2S,4S,6S,12bR)-4-(4-chloro-3-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 44716462

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The IUPAC name of methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 28991350) is methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.
What is the SMILES notation for methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The canonical SMILES for methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCc3cnc[nH]3)C[C@@H](c3cccc(Cl)c3)N21.
What is the InChIKey of methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The InChIKey is IBHAGWJSZYHIBS-JTMVAAEOSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-36-28(35)26-14-22-21-7-2-3-8-23(21)33-27(22)25-13-20(31-10-9-19-15-30-16-32-19)12-24(34(25)26)17-5-4-6-18(29)11-17/h2-8,11,15-16,20,24-26,31,33H,9-10,12-14H2,1H3,(H,30,32)/t20-,24-,25+,26-/m0/s1.
What are the key properties of methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 504.03 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 28991350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).