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

C29H31ClFN5O2 — CID 44716462

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCCn3ccnc3)C[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C29H31ClFN5O2/c1-38-29(37)27-16-21-20-5-2-3-6-24(20)34-28(21)26-15-19(33-9-4-11-35-12-10-32-17-35)14-25(36(26)27)18-7-8-22(30)23(31)13-18/h2-3,5-8,10,12-13,17,19,25-27,33-34H,4,9,11,14-16H2,1H3/t19-,25-,26+,27-/m0/s1
InChIKeyVCCFYESMPAXART-OQVMAISDSA-N
MW536.05 g/mol
LogP5.18
Rot. Bonds7

About 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

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 (PubChem CID 44716462) has the molecular formula C29H31ClFN5O2 and a molecular weight of 536.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID44716462
Molecular FormulaC29H31ClFN5O2
Molecular Weight536.05 g/mol
Exact Mass535.22
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCCn3ccnc3)C[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C29H31ClFN5O2/c1-38-29(37)27-16-21-20-5-2-3-6-24(20)34-28(21)26-15-19(33-9-4-11-35-12-10-32-17-35)14-25(36(26)27)18-7-8-22(30)23(31)13-18/h2-3,5-8,10,12-13,17,19,25-27,33-34H,4,9,11,14-16H2,1H3/t19-,25-,26+,27-/m0/s1
InChIKeyVCCFYESMPAXART-OQVMAISDSA-N
XLogP5.18
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 55.18
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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCCn3ccnc3)C[C@@H](c3ccc(Cl)c(F)c3)N21.
What is the InChIKey of 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?
The InChIKey is VCCFYESMPAXART-OQVMAISDSA-N. The full InChI is InChI=1S/C29H31ClFN5O2/c1-38-29(37)27-16-21-20-5-2-3-6-24(20)34-28(21)26-15-19(33-9-4-11-35-12-10-32-17-35)14-25(36(26)27)18-7-8-22(30)23(31)13-18/h2-3,5-8,10,12-13,17,19,25-27,33-34H,4,9,11,14-16H2,1H3/t19-,25-,26+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 536.05 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44716462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).