(2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde

C31H33BrN2O — CID 90004620

IUPAC(2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde
SMILESO=CN1CC[C@@H](c2ccccc2)C[C@@]1(c1ccccc1)[C@@H]1CNC[C@]12CCCc1cc(Br)ccc12
InChIInChI=1S/C31H33BrN2O/c32-27-13-14-28-24(18-27)10-7-16-30(28)21-33-20-29(30)31(26-11-5-2-6-12-26)19-25(15-17-34(31)22-35)23-8-3-1-4-9-23/h1-6,8-9,11-14,18,22,25,29,33H,7,10,15-17,19-21H2/t25-,29-,30+,31-/m1/s1
InChIKeyVJBGTPSNECIHAY-QIKYYPRYSA-N
MW529.52 g/mol
LogP6.17
Rot. Bonds4

About (2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde

(2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde (PubChem CID 90004620) has the molecular formula C31H33BrN2O and a molecular weight of 529.52 g/mol. Its IUPAC name is (2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde.

Molecular Properties

Compound Name(2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde
PubChem CID90004620
Molecular FormulaC31H33BrN2O
Molecular Weight529.52 g/mol
Exact Mass528.18
IUPAC Name(2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde
SMILESO=CN1CC[C@@H](c2ccccc2)C[C@@]1(c1ccccc1)[C@@H]1CNC[C@]12CCCc1cc(Br)ccc12
InChIInChI=1S/C31H33BrN2O/c32-27-13-14-28-24(18-27)10-7-16-30(28)21-33-20-29(30)31(26-11-5-2-6-12-26)19-25(15-17-34(31)22-35)23-8-3-1-4-9-23/h1-6,8-9,11-14,18,22,25,29,33H,7,10,15-17,19-21H2/t25-,29-,30+,31-/m1/s1
InChIKeyVJBGTPSNECIHAY-QIKYYPRYSA-N
XLogP6.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde?
The IUPAC name of (2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde (CID 90004620) is (2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde.
What is the SMILES notation for (2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde?
The canonical SMILES for (2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde is O=CN1CC[C@@H](c2ccccc2)C[C@@]1(c1ccccc1)[C@@H]1CNC[C@]12CCCc1cc(Br)ccc12.
What is the InChIKey of (2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde?
The InChIKey is VJBGTPSNECIHAY-QIKYYPRYSA-N. The full InChI is InChI=1S/C31H33BrN2O/c32-27-13-14-28-24(18-27)10-7-16-30(28)21-33-20-29(30)31(26-11-5-2-6-12-26)19-25(15-17-34(31)22-35)23-8-3-1-4-9-23/h1-6,8-9,11-14,18,22,25,29,33H,7,10,15-17,19-21H2/t25-,29-,30+,31-/m1/s1.
What are the key properties of (2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde?
(2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde has a molecular weight of 529.52 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(3'S,4R)-7-bromospiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde is sourced from PubChem (CID 90004620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).