cis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate

C32H30BrN3O3 — CID 129252801

IUPACcis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2cccc(Br)c2)C1(C)C
InChIInChI=1S/C32H30BrN3O3/c1-4-38-31(37)29-28(32(29,2)3)30-35-26-17-24(39-19-23-13-12-21-9-5-6-11-25(21)34-23)14-15-27(26)36(30)18-20-8-7-10-22(33)16-20/h5-17,28-29H,4,18-19H2,1-3H3/t28-,29+/m1/s1
InChIKeyQEPOABQIDIPJEN-WDYNHAJCSA-N
MW584.51 g/mol
LogP7.28
Rot. Bonds8

About cis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate

cis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 129252801) has the molecular formula C32H30BrN3O3 and a molecular weight of 584.51 g/mol. Its IUPAC name is cis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID129252801
Molecular FormulaC32H30BrN3O3
Molecular Weight584.51 g/mol
Exact Mass583.15
IUPAC Namecis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2cccc(Br)c2)C1(C)C
InChIInChI=1S/C32H30BrN3O3/c1-4-38-31(37)29-28(32(29,2)3)30-35-26-17-24(39-19-23-13-12-21-9-5-6-11-25(21)34-23)14-15-27(26)36(30)18-20-8-7-10-22(33)16-20/h5-17,28-29H,4,18-19H2,1-3H3/t28-,29+/m1/s1
InChIKeyQEPOABQIDIPJEN-WDYNHAJCSA-N
XLogP7.28
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.51
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate (CID 129252801) is cis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@H](c2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2cccc(Br)c2)C1(C)C.
What is the InChIKey of cis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is QEPOABQIDIPJEN-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H30BrN3O3/c1-4-38-31(37)29-28(32(29,2)3)30-35-26-17-24(39-19-23-13-12-21-9-5-6-11-25(21)34-23)14-15-27(26)36(30)18-20-8-7-10-22(33)16-20/h5-17,28-29H,4,18-19H2,1-3H3/t28-,29+/m1/s1.
What are the key properties of cis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
cis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 584.51 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,3S)-3-[1-[(3-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 129252801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).