(2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C27H29IN2 — CID 53326807

IUPAC(2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILES[125I]c1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2/t26-,27-/m1/s1/i28-2
InChIKeyWSLTYZVXORBNLB-BRXFWFLGSA-N
MW506.45 g/mol
LogP5.68
Rot. Bonds6

About (2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

(2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 53326807) has the molecular formula C27H29IN2 and a molecular weight of 506.45 g/mol. Its IUPAC name is (2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID53326807
Molecular FormulaC27H29IN2
Molecular Weight506.45 g/mol
Exact Mass506.14
IUPAC Name(2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILES[125I]c1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2/t26-,27-/m1/s1/i28-2
InChIKeyWSLTYZVXORBNLB-BRXFWFLGSA-N
XLogP5.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 53326807) is (2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is [125I]c1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is WSLTYZVXORBNLB-BRXFWFLGSA-N. The full InChI is InChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2/t26-,27-/m1/s1/i28-2.
What are the key properties of (2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 506.45 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-benzhydryl-N-[(2-(125I)iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 53326807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).