(3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol

C26H33IN2O — CID 10414185

IUPAC(3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol
SMILESO[C@@H]1CCN(Cc2ccc(I)cc2)C[C@H]1N1CCC2(CCCc3ccccc32)CC1
InChIInChI=1S/C26H33IN2O/c27-22-9-7-20(8-10-22)18-28-15-11-25(30)24(19-28)29-16-13-26(14-17-29)12-3-5-21-4-1-2-6-23(21)26/h1-2,4,6-10,24-25,30H,3,5,11-19H2/t24-,25-/m1/s1
InChIKeyMULZPIOQULINQG-JWQCQUIFSA-N
MW516.47 g/mol
LogP4.60
Rot. Bonds3

About (3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol

(3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol (PubChem CID 10414185) has the molecular formula C26H33IN2O and a molecular weight of 516.47 g/mol. Its IUPAC name is (3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol
PubChem CID10414185
Molecular FormulaC26H33IN2O
Molecular Weight516.47 g/mol
Exact Mass516.16
IUPAC Name(3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol
SMILESO[C@@H]1CCN(Cc2ccc(I)cc2)C[C@H]1N1CCC2(CCCc3ccccc32)CC1
InChIInChI=1S/C26H33IN2O/c27-22-9-7-20(8-10-22)18-28-15-11-25(30)24(19-28)29-16-13-26(14-17-29)12-3-5-21-4-1-2-6-23(21)26/h1-2,4,6-10,24-25,30H,3,5,11-19H2/t24-,25-/m1/s1
InChIKeyMULZPIOQULINQG-JWQCQUIFSA-N
XLogP4.60
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol?
The IUPAC name of (3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol (CID 10414185) is (3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol.
What is the SMILES notation for (3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol?
The canonical SMILES for (3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol is O[C@@H]1CCN(Cc2ccc(I)cc2)C[C@H]1N1CCC2(CCCc3ccccc32)CC1.
What is the InChIKey of (3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol?
The InChIKey is MULZPIOQULINQG-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H33IN2O/c27-22-9-7-20(8-10-22)18-28-15-11-25(30)24(19-28)29-16-13-26(14-17-29)12-3-5-21-4-1-2-6-23(21)26/h1-2,4,6-10,24-25,30H,3,5,11-19H2/t24-,25-/m1/s1.
What are the key properties of (3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol?
(3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol has a molecular weight of 516.47 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol is sourced from PubChem (CID 10414185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).