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

C21H23ClN4O — CID 25050692

IUPAC2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine
SMILESCc1ccc(OCC2[C@H]3CN(Cc4nc5cccnc5n4C)C[C@@H]23)c(Cl)c1
InChIInChI=1S/C21H23ClN4O/c1-13-5-6-19(17(22)8-13)27-12-16-14-9-26(10-15(14)16)11-20-24-18-4-3-7-23-21(18)25(20)2/h3-8,14-16H,9-12H2,1-2H3/t14-,15+,16?
InChIKeyFCOGTSPQMHTLNA-XYPWUTKMSA-N
MW382.90 g/mol
LogP3.69
Rot. Bonds5

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

2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine (PubChem CID 25050692) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine
PubChem CID25050692
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine
SMILESCc1ccc(OCC2[C@H]3CN(Cc4nc5cccnc5n4C)C[C@@H]23)c(Cl)c1
InChIInChI=1S/C21H23ClN4O/c1-13-5-6-19(17(22)8-13)27-12-16-14-9-26(10-15(14)16)11-20-24-18-4-3-7-23-21(18)25(20)2/h3-8,14-16H,9-12H2,1-2H3/t14-,15+,16?
InChIKeyFCOGTSPQMHTLNA-XYPWUTKMSA-N
XLogP3.69
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine with MolForge

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Related Compounds

2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine
CID 25050827
2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine
CID 25050837
2-[5-methyl-2-[[3-[(1-methylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]phenyl]benzotriazole
CID 25007968
2-[[4-(2-butoxy-5-chlorophenyl)piperidin-1-yl]methyl]-3-methylimidazo[4,5-b]pyridine
CID 25010545
2-[[4-(2,5-dimethoxyphenyl)piperidin-1-yl]methyl]-3-methylimidazo[4,5-b]pyridine
CID 25010195
2-[[4-(2-methoxyphenyl)-3-methylpiperidin-1-yl]methyl]-3-methylimidazo[4,5-b]pyridine
CID 25008791
2-(2-chloroethyl)-3-(2-chloro-4-methylphenyl)imidazo[4,5-b]pyridine
CID 79294784
3-methyl-2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]imidazo[4,5-b]pyridine
CID 53191327
2-(fluoromethyl)-3-methylimidazo[4,5-b]pyridine
CID 141030581
2-(4-chlorobutyl)-3-methylimidazo[4,5-b]pyridine
CID 63757289
N-[2-(3-methylimidazo[4,5-b]pyridin-2-yl)ethyl]cyclopropanamine
CID 63756601
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-methylimidazo[4,5-b]pyridine
CID 171336182

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine (CID 25050692) is 2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine is Cc1ccc(OCC2[C@H]3CN(Cc4nc5cccnc5n4C)C[C@@H]23)c(Cl)c1.
What is the InChIKey of 2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine?
The InChIKey is FCOGTSPQMHTLNA-XYPWUTKMSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-13-5-6-19(17(22)8-13)27-12-16-14-9-26(10-15(14)16)11-20-24-18-4-3-7-23-21(18)25(20)2/h3-8,14-16H,9-12H2,1-2H3/t14-,15+,16?.
What are the key properties of 2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine?
2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine has a molecular weight of 382.90 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-6-[(2-chloro-4-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 25050692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).