molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate

C29H42FN3O5 — CID 157088200

About molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate

molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate (PubChem CID 157088200) has the molecular formula C29H42FN3O5 and a molecular weight of 531.67 g/mol. Its IUPAC name is molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate.

Molecular Properties

• Compound Name: molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
• PubChem CID: 157088200
• Molecular Formula: C29H42FN3O5
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.31
• IUPAC Name: molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
• SMILES: CC(C)OC(=O)N1C2CCCC1CC(N1CCC3(CC1)CN(C(=O)O[C@H]1CCOC1)c1ccc(F)cc13)C2.[H][H]
• InChI: InChI=1S/C29H40FN3O5.H2/c1-19(2)37-28(35)33-21-4-3-5-22(33)16-23(15-21)31-11-9-29(10-12-31)18-32(26-7-6-20(30)14-25(26)29)27(34)38-24-8-13-36-17-24;/h6-7,14,19,21-24H,3-5,8-13,15-18H2,1-2H3;1H/t21?,22?,23?,24-;/m0./s1
• InChIKey: AEIMCHSUGJBUKS-LYMPHXRUSA-N
• XLogP: 5.08
• TPSA: 71.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate?

The IUPAC name of molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate (CID 157088200) is molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate.

What is the SMILES notation for molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate?

The canonical SMILES for molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate is CC(C)OC(=O)N1C2CCCC1CC(N1CCC3(CC1)CN(C(=O)O[C@H]1CCOC1)c1ccc(F)cc13)C2.[H][H].

What is the InChIKey of molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate?

The InChIKey is AEIMCHSUGJBUKS-LYMPHXRUSA-N. The full InChI is InChI=1S/C29H40FN3O5.H2/c1-19(2)37-28(35)33-21-4-3-5-22(33)16-23(15-21)31-11-9-29(10-12-31)18-32(26-7-6-20(30)14-25(26)29)27(34)38-24-8-13-36-17-24;/h6-7,14,19,21-24H,3-5,8-13,15-18H2,1-2H3;1H/t21?,22?,23?,24-;/m0./s1.

What are the key properties of molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate?

molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate has a molecular weight of 531.67 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 157088200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).