methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate

C26H26FN3O2 — CID 155176484

IUPACmethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)nc12
InChIInChI=1S/C26H26FN3O2/c1-15(25-29-22-7-3-5-19(24(22)30-25)26(31)32-2)16-8-10-17(11-9-16)23-18-6-4-14-28-21(18)13-12-20(23)27/h3-7,12-17H,8-11H2,1-2H3,(H,29,30)/t15-,16?,17?/m0/s1
InChIKeyPRDNQXDQBMLGIN-GTPINHCMSA-N
MW431.51 g/mol
LogP6.11
Rot. Bonds4

About methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate

methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate (PubChem CID 155176484) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
PubChem CID155176484
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Namemethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)nc12
InChIInChI=1S/C26H26FN3O2/c1-15(25-29-22-7-3-5-19(24(22)30-25)26(31)32-2)16-8-10-17(11-9-16)23-18-6-4-14-28-21(18)13-12-20(23)27/h3-7,12-17H,8-11H2,1-2H3,(H,29,30)/t15-,16?,17?/m0/s1
InChIKeyPRDNQXDQBMLGIN-GTPINHCMSA-N
XLogP6.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate (CID 155176484) is methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)nc12.
What is the InChIKey of methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is PRDNQXDQBMLGIN-GTPINHCMSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-15(25-29-22-7-3-5-19(24(22)30-25)26(31)32-2)16-8-10-17(11-9-16)23-18-6-4-14-28-21(18)13-12-20(23)27/h3-7,12-17H,8-11H2,1-2H3,(H,29,30)/t15-,16?,17?/m0/s1.
What are the key properties of methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 155176484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).