methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C29H32FN5O2 — CID 44716507

IUPACmethyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-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](NCCCn3ccnc3)C[C@@H](c3ccccc3F)N21
InChIInChI=1S/C29H32FN5O2/c1-37-29(36)27-17-22-20-7-3-5-10-24(20)33-28(22)26-16-19(32-11-6-13-34-14-12-31-18-34)15-25(35(26)27)21-8-2-4-9-23(21)30/h2-5,7-10,12,14,18-19,25-27,32-33H,6,11,13,15-17H2,1H3/t19-,25+,26-,27+/m1/s1
InChIKeySDLOMCXOGDYEDI-ABXDHCHGSA-N
MW501.61 g/mol
LogP4.53
Rot. Bonds7

About methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 44716507) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
PubChem CID44716507
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Namemethyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-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](NCCCn3ccnc3)C[C@@H](c3ccccc3F)N21
InChIInChI=1S/C29H32FN5O2/c1-37-29(36)27-17-22-20-7-3-5-10-24(20)33-28(22)26-16-19(32-11-6-13-34-14-12-31-18-34)15-25(35(26)27)21-8-2-4-9-23(21)30/h2-5,7-10,12,14,18-19,25-27,32-33H,6,11,13,15-17H2,1H3/t19-,25+,26-,27+/m1/s1
InChIKeySDLOMCXOGDYEDI-ABXDHCHGSA-N
XLogP4.53
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The IUPAC name of methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 44716507) is methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-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)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The canonical SMILES for methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-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](NCCCn3ccnc3)C[C@@H](c3ccccc3F)N21.
What is the InChIKey of methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The InChIKey is SDLOMCXOGDYEDI-ABXDHCHGSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-37-29(36)27-17-22-20-7-3-5-10-24(20)33-28(22)26-16-19(32-11-6-13-34-14-12-31-18-34)15-25(35(26)27)21-8-2-4-9-23(21)30/h2-5,7-10,12,14,18-19,25-27,32-33H,6,11,13,15-17H2,1H3/t19-,25+,26-,27+/m1/s1.
What are the key properties of methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 44716507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).