2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole

C20H21ClN4O — CID 25110722

IUPAC2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole
SMILESCn1c(CN2C[C@@H]3C(COc4ccc(Cl)cn4)[C@@H]3C2)nc2ccccc21
InChIInChI=1S/C20H21ClN4O/c1-24-18-5-3-2-4-17(18)23-19(24)11-25-9-14-15(10-25)16(14)12-26-20-7-6-13(21)8-22-20/h2-8,14-16H,9-12H2,1H3/t14-,15+,16?
InChIKeyNEMXIGWAGKMPLI-XYPWUTKMSA-N
MW368.87 g/mol
LogP3.38
Rot. Bonds5

About 2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole

2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole (PubChem CID 25110722) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole
PubChem CID25110722
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole
SMILESCn1c(CN2C[C@@H]3C(COc4ccc(Cl)cn4)[C@@H]3C2)nc2ccccc21
InChIInChI=1S/C20H21ClN4O/c1-24-18-5-3-2-4-17(18)23-19(24)11-25-9-14-15(10-25)16(14)12-26-20-7-6-13(21)8-22-20/h2-8,14-16H,9-12H2,1H3/t14-,15+,16?
InChIKeyNEMXIGWAGKMPLI-XYPWUTKMSA-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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Related Compounds

1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole
CID 44578904
2-[5-methyl-2-[[3-[(1-methylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]phenyl]benzotriazole
CID 25007968
N,N-dibenzyl-1-[3-[(1-methylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 69404713
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
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
1-methyl-2-[(4-methylpiperidin-1-yl)methyl]benzimidazole
CID 6491167
5-chloro-3-[(1-methylbenzimidazol-2-yl)methyl]pyridin-2-amine
CID 79750643
(4-chlorophenyl)-[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 45226307
1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole
CID 102484209
1-methyl-2-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzimidazole
CID 125023444
2-(benzimidazol-1-ylmethyl)-1-methylbenzimidazole
CID 659092
1-methyl-2-(1,4,7-triazonan-1-ylmethyl)benzimidazole
CID 70105474

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole?
The IUPAC name of 2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole (CID 25110722) is 2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole is Cn1c(CN2C[C@@H]3C(COc4ccc(Cl)cn4)[C@@H]3C2)nc2ccccc21.
What is the InChIKey of 2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole?
The InChIKey is NEMXIGWAGKMPLI-XYPWUTKMSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-24-18-5-3-2-4-17(18)23-19(24)11-25-9-14-15(10-25)16(14)12-26-20-7-6-13(21)8-22-20/h2-8,14-16H,9-12H2,1H3/t14-,15+,16?.
What are the key properties of 2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole?
2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole 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-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole is sourced from PubChem (CID 25110722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).