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

C28H31N5O2 — CID 28991337

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NCCc3cnc[nH]3)C[C@@H](c3ccccc3)N21
InChIInChI=1S/C28H31N5O2/c1-35-28(34)26-15-22-21-9-5-6-10-23(21)32-27(22)25-14-20(30-12-11-19-16-29-17-31-19)13-24(33(25)26)18-7-3-2-4-8-18/h2-10,16-17,20,24-26,30,32H,11-15H2,1H3,(H,29,31)/t20-,24+,25-,26+/m1/s1
InChIKeyNQPHQSQBDBXDNM-ZFILCQGISA-N
MW469.59 g/mol
LogP4.07
Rot. Bonds6

About 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

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 (PubChem CID 28991337) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID28991337
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NCCc3cnc[nH]3)C[C@@H](c3ccccc3)N21
InChIInChI=1S/C28H31N5O2/c1-35-28(34)26-15-22-21-9-5-6-10-23(21)32-27(22)25-14-20(30-12-11-19-16-29-17-31-19)13-24(33(25)26)18-7-3-2-4-8-18/h2-10,16-17,20,24-26,30,32H,11-15H2,1H3,(H,29,31)/t20-,24+,25-,26+/m1/s1
InChIKeyNQPHQSQBDBXDNM-ZFILCQGISA-N
XLogP4.07
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389984
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
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 (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 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 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 74451138
methyl (3S)-2-(2-chloroacetyl)-1-(1H-imidazol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 25153595
methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389801
methyl (2R,4S,6S,12bR)-4-(4-chloro-3-fluorophenyl)-2-(cyclopropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389928

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NCCc3cnc[nH]3)C[C@@H](c3ccccc3)N21.
What is the InChIKey of 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?
The InChIKey is NQPHQSQBDBXDNM-ZFILCQGISA-N. The full InChI is InChI=1S/C28H31N5O2/c1-35-28(34)26-15-22-21-9-5-6-10-23(21)32-27(22)25-14-20(30-12-11-19-16-29-17-31-19)13-24(33(25)26)18-7-3-2-4-8-18/h2-10,16-17,20,24-26,30,32H,11-15H2,1H3,(H,29,31)/t20-,24+,25-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 469.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 28991337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).