(2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C20H23N3O2 — CID 166624419

IUPAC(2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESNc1cc(C(=O)N2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)ccn1
InChIInChI=1S/C20H23N3O2/c21-18-10-15(8-9-22-18)19(25)23-16-6-7-17(23)20(12-16,13-24)11-14-4-2-1-3-5-14/h1-5,8-10,16-17,24H,6-7,11-13H2,(H2,21,22)/t16-,17+,20-/m1/s1
InChIKeyINJAZFHDLLSRAQ-FUHIMQAGSA-N
MW337.42 g/mol
LogP2.26
Rot. Bonds4

About (2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 166624419) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID166624419
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESNc1cc(C(=O)N2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)ccn1
InChIInChI=1S/C20H23N3O2/c21-18-10-15(8-9-22-18)19(25)23-16-6-7-17(23)20(12-16,13-24)11-14-4-2-1-3-5-14/h1-5,8-10,16-17,24H,6-7,11-13H2,(H2,21,22)/t16-,17+,20-/m1/s1
InChIKeyINJAZFHDLLSRAQ-FUHIMQAGSA-N
XLogP2.26
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 166624419) is (2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Nc1cc(C(=O)N2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)ccn1.
What is the InChIKey of (2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is INJAZFHDLLSRAQ-FUHIMQAGSA-N. The full InChI is InChI=1S/C20H23N3O2/c21-18-10-15(8-9-22-18)19(25)23-16-6-7-17(23)20(12-16,13-24)11-14-4-2-1-3-5-14/h1-5,8-10,16-17,24H,6-7,11-13H2,(H2,21,22)/t16-,17+,20-/m1/s1.
What are the key properties of (2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 337.42 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 166624419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).