[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone

C33H44FN3O2 — CID 46892061

IUPAC[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
SMILESCC(C)Oc1ccc(F)c2c1CNC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C33H44FN3O2/c1-22(2)39-30-14-13-28(34)31-26(30)18-35-20-33(31)21-36-19-27(33)32(38)37-16-15-25(23-9-5-3-6-10-23)17-29(37)24-11-7-4-8-12-24/h3,5-6,9-10,13-14,22,24-25,27,29,35-36H,4,7-8,11-12,15-21H2,1-2H3/t25-,27+,29+,33-/m1/s1
InChIKeyRADWYJDWESCECG-WCOHXKSZSA-N
MW533.73 g/mol
LogP5.53
Rot. Bonds5

About [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 46892061) has the molecular formula C33H44FN3O2 and a molecular weight of 533.73 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
PubChem CID46892061
Molecular FormulaC33H44FN3O2
Molecular Weight533.73 g/mol
Exact Mass533.34
IUPAC Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
SMILESCC(C)Oc1ccc(F)c2c1CNC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C33H44FN3O2/c1-22(2)39-30-14-13-28(34)31-26(30)18-35-20-33(31)21-36-19-27(33)32(38)37-16-15-25(23-9-5-3-6-10-23)17-29(37)24-11-7-4-8-12-24/h3,5-6,9-10,13-14,22,24-25,27,29,35-36H,4,7-8,11-12,15-21H2,1-2H3/t25-,27+,29+,33-/m1/s1
InChIKeyRADWYJDWESCECG-WCOHXKSZSA-N
XLogP5.53
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.73
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone 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 [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone (CID 46892061) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone.
What is the SMILES notation for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone is CC(C)Oc1ccc(F)c2c1CNC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.
What is the InChIKey of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is RADWYJDWESCECG-WCOHXKSZSA-N. The full InChI is InChI=1S/C33H44FN3O2/c1-22(2)39-30-14-13-28(34)31-26(30)18-35-20-33(31)21-36-19-27(33)32(38)37-16-15-25(23-9-5-3-6-10-23)17-29(37)24-11-7-4-8-12-24/h3,5-6,9-10,13-14,22,24-25,27,29,35-36H,4,7-8,11-12,15-21H2,1-2H3/t25-,27+,29+,33-/m1/s1.
What are the key properties of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone?
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 533.73 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 46892061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).