[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone

C24H28N2O2 — CID 154568140

IUPAC[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
SMILESO=C(c1cnc2c(c1)CCCC2)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C24H28N2O2/c27-16-24(13-17-6-2-1-3-7-17)14-20-10-11-22(24)26(20)23(28)19-12-18-8-4-5-9-21(18)25-15-19/h1-3,6-7,12,15,20,22,27H,4-5,8-11,13-14,16H2/t20-,22+,24-/m0/s1
InChIKeyGZEFVGTWHCFQED-FJIJXJHWSA-N
MW376.50 g/mol
LogP3.56
Rot. Bonds4

About [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone (PubChem CID 154568140) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
PubChem CID154568140
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
SMILESO=C(c1cnc2c(c1)CCCC2)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C24H28N2O2/c27-16-24(13-17-6-2-1-3-7-17)14-20-10-11-22(24)26(20)23(28)19-12-18-8-4-5-9-21(18)25-15-19/h1-3,6-7,12,15,20,22,27H,4-5,8-11,13-14,16H2/t20-,22+,24-/m0/s1
InChIKeyGZEFVGTWHCFQED-FJIJXJHWSA-N
XLogP3.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone?
The IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone (CID 154568140) is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone.
What is the SMILES notation for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone?
The canonical SMILES for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone is O=C(c1cnc2c(c1)CCCC2)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2.
What is the InChIKey of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone?
The InChIKey is GZEFVGTWHCFQED-FJIJXJHWSA-N. The full InChI is InChI=1S/C24H28N2O2/c27-16-24(13-17-6-2-1-3-7-17)14-20-10-11-22(24)26(20)23(28)19-12-18-8-4-5-9-21(18)25-15-19/h1-3,6-7,12,15,20,22,27H,4-5,8-11,13-14,16H2/t20-,22+,24-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone?
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone has a molecular weight of 376.50 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone is sourced from PubChem (CID 154568140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).