methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate

C36H35ClFN5O4 — CID 162737703

IUPACmethyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
SMILESCCn1cncc1Cn1c(CN2CCC3(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC3C2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C36H35ClFN5O4/c1-4-42-21-39-17-25(42)19-43-30-14-22(34(44)45-3)8-11-29(30)40-32(43)20-41-13-12-36(16-23(36)18-41)27-6-5-7-31-33(27)47-35(2,46-31)26-10-9-24(37)15-28(26)38/h5-11,14-15,17,21,23H,4,12-13,16,18-20H2,1-3H3
InChIKeyPTPDTIYKEDNTML-UHFFFAOYSA-N
MW656.16 g/mol
LogP6.69
Rot. Bonds8

About methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate

methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate (PubChem CID 162737703) has the molecular formula C36H35ClFN5O4 and a molecular weight of 656.16 g/mol. Its IUPAC name is methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
PubChem CID162737703
Molecular FormulaC36H35ClFN5O4
Molecular Weight656.16 g/mol
Exact Mass655.24
IUPAC Namemethyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
SMILESCCn1cncc1Cn1c(CN2CCC3(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC3C2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C36H35ClFN5O4/c1-4-42-21-39-17-25(42)19-43-30-14-22(34(44)45-3)8-11-29(30)40-32(43)20-41-13-12-36(16-23(36)18-41)27-6-5-7-31-33(27)47-35(2,46-31)26-10-9-24(37)15-28(26)38/h5-11,14-15,17,21,23H,4,12-13,16,18-20H2,1-3H3
InChIKeyPTPDTIYKEDNTML-UHFFFAOYSA-N
XLogP6.69
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.16
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid
CID 169002348
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 146609000
azanium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methane
CID 162053982
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate
CID 146609018
2-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 162737914
lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide
CID 161364168
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid
CID 146609169
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate
CID 146609035
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole
CID 175909012
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 172817501
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid
CID 146609094
methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
CID 169160423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate (CID 162737703) is methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate is CCn1cncc1Cn1c(CN2CCC3(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC3C2)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate?
The InChIKey is PTPDTIYKEDNTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClFN5O4/c1-4-42-21-39-17-25(42)19-43-30-14-22(34(44)45-3)8-11-29(30)40-32(43)20-41-13-12-36(16-23(36)18-41)27-6-5-7-31-33(27)47-35(2,46-31)26-10-9-24(37)15-28(26)38/h5-11,14-15,17,21,23H,4,12-13,16,18-20H2,1-3H3.
What are the key properties of methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate?
methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate has a molecular weight of 656.16 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 162737703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).