molecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate

C29H40FN3O5 — CID 160708585

IUPACmolecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESCC(C)OC(=O)N1C2CCC3CC(N4CCC5(CC4)CN(C(=O)O[C@@H]4CCOC4)c4ccc(F)cc45)CC321.[H][H]
InChIInChI=1S/C29H38FN3O5.H2/c1-18(2)37-27(35)33-25-6-3-19-13-21(15-29(19,25)33)31-10-8-28(9-11-31)17-32(24-5-4-20(30)14-23(24)28)26(34)38-22-7-12-36-16-22;/h4-5,14,18-19,21-22,25H,3,6-13,15-17H2,1-2H3;1H/t19?,21?,22-,25?,29?,33?;/m1./s1
InChIKeyRRNZHRNANNCSQD-SHKCPYPPSA-N
MW529.65 g/mol
LogP4.69
Rot. Bonds3

About molecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate

molecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate (PubChem CID 160708585) has the molecular formula C29H40FN3O5 and a molecular weight of 529.65 g/mol. Its IUPAC name is molecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate.

Molecular Properties

Compound Namemolecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
PubChem CID160708585
Molecular FormulaC29H40FN3O5
Molecular Weight529.65 g/mol
Exact Mass529.30
IUPAC Namemolecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESCC(C)OC(=O)N1C2CCC3CC(N4CCC5(CC4)CN(C(=O)O[C@@H]4CCOC4)c4ccc(F)cc45)CC321.[H][H]
InChIInChI=1S/C29H38FN3O5.H2/c1-18(2)37-27(35)33-25-6-3-19-13-21(15-29(19,25)33)31-10-8-28(9-11-31)17-32(24-5-4-20(30)14-23(24)28)26(34)38-22-7-12-36-16-22;/h4-5,14,18-19,21-22,25H,3,6-13,15-17H2,1-2H3;1H/t19?,21?,22-,25?,29?,33?;/m1./s1
InChIKeyRRNZHRNANNCSQD-SHKCPYPPSA-N
XLogP4.69
TPSA71.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The IUPAC name of molecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate (CID 160708585) is molecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate.
What is the SMILES notation for molecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The canonical SMILES for molecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate is CC(C)OC(=O)N1C2CCC3CC(N4CCC5(CC4)CN(C(=O)O[C@@H]4CCOC4)c4ccc(F)cc45)CC321.[H][H].
What is the InChIKey of molecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The InChIKey is RRNZHRNANNCSQD-SHKCPYPPSA-N. The full InChI is InChI=1S/C29H38FN3O5.H2/c1-18(2)37-27(35)33-25-6-3-19-13-21(15-29(19,25)33)31-10-8-28(9-11-31)17-32(24-5-4-20(30)14-23(24)28)26(34)38-22-7-12-36-16-22;/h4-5,14,18-19,21-22,25H,3,6-13,15-17H2,1-2H3;1H/t19?,21?,22-,25?,29?,33?;/m1./s1.
What are the key properties of molecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
molecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate has a molecular weight of 529.65 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;[(3R)-oxolan-3-yl] 5-fluoro-1'-(2-propan-2-yloxycarbonyl-2-azatricyclo[4.3.0.01,3]nonan-8-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 160708585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).