[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone

C24H24N2O3 — CID 164699179

IUPAC[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone
SMILESO=C(c1ccc2cnccc2c1O)N1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C24H24N2O3/c27-15-24(12-16-4-2-1-3-5-16)13-18-7-9-21(24)26(18)23(29)20-8-6-17-14-25-11-10-19(17)22(20)28/h1-6,8,10-11,14,18,21,27-28H,7,9,12-13,15H2/t18-,21+,24-/m1/s1
InChIKeyISKNCTQOOOTLTB-UTSGNWPNSA-N
MW388.47 g/mol
LogP3.54
Rot. Bonds4

About [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone

[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone (PubChem CID 164699179) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone.

Molecular Properties

Compound Name[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone
PubChem CID164699179
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone
SMILESO=C(c1ccc2cnccc2c1O)N1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C24H24N2O3/c27-15-24(12-16-4-2-1-3-5-16)13-18-7-9-21(24)26(18)23(29)20-8-6-17-14-25-11-10-19(17)22(20)28/h1-6,8,10-11,14,18,21,27-28H,7,9,12-13,15H2/t18-,21+,24-/m1/s1
InChIKeyISKNCTQOOOTLTB-UTSGNWPNSA-N
XLogP3.54
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone?
The IUPAC name of [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone (CID 164699179) is [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone.
What is the SMILES notation for [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone?
The canonical SMILES for [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone is O=C(c1ccc2cnccc2c1O)N1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2.
What is the InChIKey of [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone?
The InChIKey is ISKNCTQOOOTLTB-UTSGNWPNSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-15-24(12-16-4-2-1-3-5-16)13-18-7-9-21(24)26(18)23(29)20-8-6-17-14-25-11-10-19(17)22(20)28/h1-6,8,10-11,14,18,21,27-28H,7,9,12-13,15H2/t18-,21+,24-/m1/s1.
What are the key properties of [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone?
[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone has a molecular weight of 388.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-hydroxyisoquinolin-6-yl)methanone is sourced from PubChem (CID 164699179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).