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

C29H29FN4O2 — CID 28991375

IUPACmethyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)-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](NCc3cccnc3)C[C@@H](c3ccc(F)cc3)N21
InChIInChI=1S/C29H29FN4O2/c1-36-29(35)27-15-23-22-6-2-3-7-24(22)33-28(23)26-14-21(32-17-18-5-4-12-31-16-18)13-25(34(26)27)19-8-10-20(30)11-9-19/h2-12,16,21,25-27,32-33H,13-15,17H2,1H3/t21-,25-,26+,27-/m0/s1
InChIKeyFAQYKNBDUMGZAP-VPIUVCPKSA-N
MW484.58 g/mol
LogP4.84
Rot. Bonds5

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

methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 28991375) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)-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-fluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
PubChem CID28991375
Molecular FormulaC29H29FN4O2
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC Namemethyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)-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](NCc3cccnc3)C[C@@H](c3ccc(F)cc3)N21
InChIInChI=1S/C29H29FN4O2/c1-36-29(35)27-15-23-22-6-2-3-7-24(22)33-28(23)26-14-21(32-17-18-5-4-12-31-16-18)13-25(34(26)27)19-8-10-20(30)11-9-19/h2-12,16,21,25-27,32-33H,13-15,17H2,1H3/t21-,25-,26+,27-/m0/s1
InChIKeyFAQYKNBDUMGZAP-VPIUVCPKSA-N
XLogP4.84
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.84
H-Bond Donors ≤ 52
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-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)-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-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)-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-fluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 28991375) is methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)-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-fluorophenyl)-2-(pyridin-3-ylmethylamino)-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-fluorophenyl)-2-(pyridin-3-ylmethylamino)-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](NCc3cccnc3)C[C@@H](c3ccc(F)cc3)N21.
What is the InChIKey of methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The InChIKey is FAQYKNBDUMGZAP-VPIUVCPKSA-N. The full InChI is InChI=1S/C29H29FN4O2/c1-36-29(35)27-15-23-22-6-2-3-7-24(22)33-28(23)26-14-21(32-17-18-5-4-12-31-16-18)13-25(34(26)27)19-8-10-20(30)11-9-19/h2-12,16,21,25-27,32-33H,13-15,17H2,1H3/t21-,25-,26+,27-/m0/s1.
What are the key properties of methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 28991375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).