2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine

C20H21ClN4O — CID 25050844

IUPAC2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine
SMILESCn1c(CN2C[C@@H]3C(COc4cccc(Cl)c4)[C@@H]3C2)nc2ncccc21
InChIInChI=1S/C20H21ClN4O/c1-24-18-6-3-7-22-20(18)23-19(24)11-25-9-15-16(10-25)17(15)12-26-14-5-2-4-13(21)8-14/h2-8,15-17H,9-12H2,1H3/t15-,16+,17?
InChIKeyGOWBAICYKZUMDP-SJPCQFCGSA-N
MW368.87 g/mol
LogP3.38
Rot. Bonds5

About 2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine

2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine (PubChem CID 25050844) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine
PubChem CID25050844
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine
SMILESCn1c(CN2C[C@@H]3C(COc4cccc(Cl)c4)[C@@H]3C2)nc2ncccc21
InChIInChI=1S/C20H21ClN4O/c1-24-18-6-3-7-22-20(18)23-19(24)11-25-9-15-16(10-25)17(15)12-26-14-5-2-4-13(21)8-14/h2-8,15-17H,9-12H2,1H3/t15-,16+,17?
InChIKeyGOWBAICYKZUMDP-SJPCQFCGSA-N
XLogP3.38
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine (CID 25050844) is 2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine is Cn1c(CN2C[C@@H]3C(COc4cccc(Cl)c4)[C@@H]3C2)nc2ncccc21.
What is the InChIKey of 2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The InChIKey is GOWBAICYKZUMDP-SJPCQFCGSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-24-18-6-3-7-22-20(18)23-19(24)11-25-9-15-16(10-25)17(15)12-26-14-5-2-4-13(21)8-14/h2-8,15-17H,9-12H2,1H3/t15-,16+,17?.
What are the key properties of 2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine has a molecular weight of 368.87 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-6-[(3-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 25050844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).