[(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone

C30H37BrN2O2 — CID 58549186

IUPAC[(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone
SMILESO=C(C1CNC[C@]12CCOc1c(Br)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C30H37BrN2O2/c31-26-13-7-12-24-28(26)35-17-15-30(24)20-32-19-25(30)29(34)33-16-14-23(21-8-3-1-4-9-21)18-27(33)22-10-5-2-6-11-22/h1,3-4,7-9,12-13,22-23,25,27,32H,2,5-6,10-11,14-20H2/t23-,25?,27+,30+/m1/s1
InChIKeySEMGPBFZTITELL-DLTPXNRVSA-N
MW537.54 g/mol
LogP6.04
Rot. Bonds3

About [(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone

[(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone (PubChem CID 58549186) has the molecular formula C30H37BrN2O2 and a molecular weight of 537.54 g/mol. Its IUPAC name is [(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone
PubChem CID58549186
Molecular FormulaC30H37BrN2O2
Molecular Weight537.54 g/mol
Exact Mass536.20
IUPAC Name[(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone
SMILESO=C(C1CNC[C@]12CCOc1c(Br)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C30H37BrN2O2/c31-26-13-7-12-24-28(26)35-17-15-30(24)20-32-19-25(30)29(34)33-16-14-23(21-8-3-1-4-9-21)18-27(33)22-10-5-2-6-11-22/h1,3-4,7-9,12-13,22-23,25,27,32H,2,5-6,10-11,14-20H2/t23-,25?,27+,30+/m1/s1
InChIKeySEMGPBFZTITELL-DLTPXNRVSA-N
XLogP6.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone?
The IUPAC name of [(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone (CID 58549186) is [(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for [(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone?
The canonical SMILES for [(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone is O=C(C1CNC[C@]12CCOc1c(Br)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.
What is the InChIKey of [(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone?
The InChIKey is SEMGPBFZTITELL-DLTPXNRVSA-N. The full InChI is InChI=1S/C30H37BrN2O2/c31-26-13-7-12-24-28(26)35-17-15-30(24)20-32-19-25(30)29(34)33-16-14-23(21-8-3-1-4-9-21)18-27(33)22-10-5-2-6-11-22/h1,3-4,7-9,12-13,22-23,25,27,32H,2,5-6,10-11,14-20H2/t23-,25?,27+,30+/m1/s1.
What are the key properties of [(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone?
[(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone has a molecular weight of 537.54 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 58549186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).