[(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone

C29H29BrN2O2 — CID 68788645

IUPAC[(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
SMILESO=C([C@@H]1CNC[C@]12COc1cc(Br)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C29H29BrN2O2/c30-23-11-12-24-27(16-23)34-19-29(24)18-31-17-25(29)28(33)32-14-13-22(20-7-3-1-4-8-20)15-26(32)21-9-5-2-6-10-21/h1-12,16,22,25-26,31H,13-15,17-19H2/t22-,25+,26+,29-/m1/s1
InChIKeyAVVWCYYEHCLSTQ-IPXCCWATSA-N
MW517.47 g/mol
LogP5.45
Rot. Bonds3

About [(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone

[(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone (PubChem CID 68788645) has the molecular formula C29H29BrN2O2 and a molecular weight of 517.47 g/mol. Its IUPAC name is [(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
PubChem CID68788645
Molecular FormulaC29H29BrN2O2
Molecular Weight517.47 g/mol
Exact Mass516.14
IUPAC Name[(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
SMILESO=C([C@@H]1CNC[C@]12COc1cc(Br)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C29H29BrN2O2/c30-23-11-12-24-27(16-23)34-19-29(24)18-31-17-25(29)28(33)32-14-13-22(20-7-3-1-4-8-20)15-26(32)21-9-5-2-6-10-21/h1-12,16,22,25-26,31H,13-15,17-19H2/t22-,25+,26+,29-/m1/s1
InChIKeyAVVWCYYEHCLSTQ-IPXCCWATSA-N
XLogP5.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone?
The IUPAC name of [(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone (CID 68788645) is [(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone is O=C([C@@H]1CNC[C@]12COc1cc(Br)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone?
The InChIKey is AVVWCYYEHCLSTQ-IPXCCWATSA-N. The full InChI is InChI=1S/C29H29BrN2O2/c30-23-11-12-24-27(16-23)34-19-29(24)18-31-17-25(29)28(33)32-14-13-22(20-7-3-1-4-8-20)15-26(32)21-9-5-2-6-10-21/h1-12,16,22,25-26,31H,13-15,17-19H2/t22-,25+,26+,29-/m1/s1.
What are the key properties of [(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone?
[(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone has a molecular weight of 517.47 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone is sourced from PubChem (CID 68788645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).