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

C29H32ClN5O2 — CID 44716431

IUPACmethyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-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](c3cccc(Cl)c3)N21
InChIInChI=1S/C29H32ClN5O2/c1-37-29(36)27-17-23-22-8-2-3-9-24(22)33-28(23)26-16-21(32-10-5-12-34-13-11-31-18-34)15-25(35(26)27)19-6-4-7-20(30)14-19/h2-4,6-9,11,13-14,18,21,25-27,32-33H,5,10,12,15-17H2,1H3/t21-,25-,26+,27-/m0/s1
InChIKeyBVPHRPMEDBYASG-VPIUVCPKSA-N
MW518.06 g/mol
LogP5.04
Rot. Bonds7

About methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 44716431) has the molecular formula C29H32ClN5O2 and a molecular weight of 518.06 g/mol. Its IUPAC name is methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
PubChem CID44716431
Molecular FormulaC29H32ClN5O2
Molecular Weight518.06 g/mol
Exact Mass517.22
IUPAC Namemethyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-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](c3cccc(Cl)c3)N21
InChIInChI=1S/C29H32ClN5O2/c1-37-29(36)27-17-23-22-8-2-3-9-24(22)33-28(23)26-16-21(32-10-5-12-34-13-11-31-18-34)15-25(35(26)27)19-6-4-7-20(30)14-19/h2-4,6-9,11,13-14,18,21,25-27,32-33H,5,10,12,15-17H2,1H3/t21-,25-,26+,27-/m0/s1
InChIKeyBVPHRPMEDBYASG-VPIUVCPKSA-N
XLogP5.04
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 55.04
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-(3-chlorophenyl)-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 (2S,4S,6S,12bR)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 44716431) is methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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](c3cccc(Cl)c3)N21.
What is the InChIKey of methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The InChIKey is BVPHRPMEDBYASG-VPIUVCPKSA-N. The full InChI is InChI=1S/C29H32ClN5O2/c1-37-29(36)27-17-23-22-8-2-3-9-24(22)33-28(23)26-16-21(32-10-5-12-34-13-11-31-18-34)15-25(35(26)27)19-6-4-7-20(30)14-19/h2-4,6-9,11,13-14,18,21,25-27,32-33H,5,10,12,15-17H2,1H3/t21-,25-,26+,27-/m0/s1.
What are the key properties of methyl (2S,4S,6S,12bR)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-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 518.06 g/mol, XLogP of 5.04, 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-(3-chlorophenyl)-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 44716431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).