ethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate

C29H30BrN3O3 — CID 123378333

IUPACethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(c2nc3ccc(OCc4ccc(C)cn4)cc3n2Cc2ccc(Br)cc2)C1(C)C
InChIInChI=1S/C29H30BrN3O3/c1-5-35-28(34)26-25(29(26,3)4)27-32-23-13-12-22(36-17-21-11-6-18(2)15-31-21)14-24(23)33(27)16-19-7-9-20(30)10-8-19/h6-15,25-26H,5,16-17H2,1-4H3
InChIKeyJTSBUNOXFOAEAB-UHFFFAOYSA-N
MW548.48 g/mol
LogP6.43
Rot. Bonds8

About ethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate

ethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 123378333) has the molecular formula C29H30BrN3O3 and a molecular weight of 548.48 g/mol. Its IUPAC name is ethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID123378333
Molecular FormulaC29H30BrN3O3
Molecular Weight548.48 g/mol
Exact Mass547.15
IUPAC Nameethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(c2nc3ccc(OCc4ccc(C)cn4)cc3n2Cc2ccc(Br)cc2)C1(C)C
InChIInChI=1S/C29H30BrN3O3/c1-5-35-28(34)26-25(29(26,3)4)27-32-23-13-12-22(36-17-21-11-6-18(2)15-31-21)14-24(23)33(27)16-19-7-9-20(30)10-8-19/h6-15,25-26H,5,16-17H2,1-4H3
InChIKeyJTSBUNOXFOAEAB-UHFFFAOYSA-N
XLogP6.43
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

trans-ethyl (1S,3S)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 154403225
trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 90450789
cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid
CID 118863888
trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 90411013
cis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 129252801
(1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 90450805
2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
CID 90410510
(1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 91809430
(1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
CID 90450822
2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
CID 90411198
ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate
CID 67425900
(1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
CID 90450821

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate (CID 123378333) is ethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)C1C(c2nc3ccc(OCc4ccc(C)cn4)cc3n2Cc2ccc(Br)cc2)C1(C)C.
What is the InChIKey of ethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is JTSBUNOXFOAEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O3/c1-5-35-28(34)26-25(29(26,3)4)27-32-23-13-12-22(36-17-21-11-6-18(2)15-31-21)14-24(23)33(27)16-19-7-9-20(30)10-8-19/h6-15,25-26H,5,16-17H2,1-4H3.
What are the key properties of ethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
ethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 548.48 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 123378333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).