(3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol

C25H29IN2O — CID 10097487

IUPAC(3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol
SMILESO[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(C=Cc3ccccc32)CC1
InChIInChI=1S/C25H29IN2O/c26-21-6-3-4-19(16-21)17-27-13-9-24(29)23(18-27)28-14-11-25(12-15-28)10-8-20-5-1-2-7-22(20)25/h1-8,10,16,23-24,29H,9,11-15,17-18H2/t23-,24-/m1/s1
InChIKeyZGXOBWFJJNNSCM-DNQXCXABSA-N
MW500.42 g/mol
LogP4.29
Rot. Bonds3

About (3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol

(3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol (PubChem CID 10097487) has the molecular formula C25H29IN2O and a molecular weight of 500.42 g/mol. Its IUPAC name is (3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol
PubChem CID10097487
Molecular FormulaC25H29IN2O
Molecular Weight500.42 g/mol
Exact Mass500.13
IUPAC Name(3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol
SMILESO[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(C=Cc3ccccc32)CC1
InChIInChI=1S/C25H29IN2O/c26-21-6-3-4-19(16-21)17-27-13-9-24(29)23(18-27)28-14-11-25(12-15-28)10-8-20-5-1-2-7-22(20)25/h1-8,10,16,23-24,29H,9,11-15,17-18H2/t23-,24-/m1/s1
InChIKeyZGXOBWFJJNNSCM-DNQXCXABSA-N
XLogP4.29
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 54.29
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-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol?
The IUPAC name of (3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol (CID 10097487) is (3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol.
What is the SMILES notation for (3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol?
The canonical SMILES for (3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol is O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(C=Cc3ccccc32)CC1.
What is the InChIKey of (3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol?
The InChIKey is ZGXOBWFJJNNSCM-DNQXCXABSA-N. The full InChI is InChI=1S/C25H29IN2O/c26-21-6-3-4-19(16-21)17-27-13-9-24(29)23(18-27)28-14-11-25(12-15-28)10-8-20-5-1-2-7-22(20)25/h1-8,10,16,23-24,29H,9,11-15,17-18H2/t23-,24-/m1/s1.
What are the key properties of (3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol?
(3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol has a molecular weight of 500.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(3-iodophenyl)methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylpiperidin-4-ol is sourced from PubChem (CID 10097487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).