1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole

C27H27N3O — CID 44578904

IUPAC1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole
SMILESCn1c(CN2C[C@@H]3C(COc4cccc(-c5ccccc5)c4)[C@@H]3C2)nc2ccccc21
InChIInChI=1S/C27H27N3O/c1-29-26-13-6-5-12-25(26)28-27(29)17-30-15-22-23(16-30)24(22)18-31-21-11-7-10-20(14-21)19-8-3-2-4-9-19/h2-14,22-24H,15-18H2,1H3/t22-,23+,24?
InChIKeyDJHVINVBCJUYRT-VSGJHWFKSA-N
MW409.53 g/mol
LogP5.00
Rot. Bonds6

About 1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole

1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole (PubChem CID 44578904) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole
PubChem CID44578904
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole
SMILESCn1c(CN2C[C@@H]3C(COc4cccc(-c5ccccc5)c4)[C@@H]3C2)nc2ccccc21
InChIInChI=1S/C27H27N3O/c1-29-26-13-6-5-12-25(26)28-27(29)17-30-15-22-23(16-30)24(22)18-31-21-11-7-10-20(14-21)19-8-3-2-4-9-19/h2-14,22-24H,15-18H2,1H3/t22-,23+,24?
InChIKeyDJHVINVBCJUYRT-VSGJHWFKSA-N
XLogP5.00
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole
CID 25110722
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-[[(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
1-methyl-2-[(4-methylpiperidin-1-yl)methyl]benzimidazole
CID 6491167
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
1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole
CID 102484209
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-[[(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
(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124590860

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole?
The IUPAC name of 1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole (CID 44578904) is 1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole?
The canonical SMILES for 1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole is Cn1c(CN2C[C@@H]3C(COc4cccc(-c5ccccc5)c4)[C@@H]3C2)nc2ccccc21.
What is the InChIKey of 1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole?
The InChIKey is DJHVINVBCJUYRT-VSGJHWFKSA-N. The full InChI is InChI=1S/C27H27N3O/c1-29-26-13-6-5-12-25(26)28-27(29)17-30-15-22-23(16-30)24(22)18-31-21-11-7-10-20(14-21)19-8-3-2-4-9-19/h2-14,22-24H,15-18H2,1H3/t22-,23+,24?.
What are the key properties of 1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole?
1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole has a molecular weight of 409.53 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[(1R,5S)-6-[(3-phenylphenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole is sourced from PubChem (CID 44578904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).