cyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

C29H30FN3O2 — CID 138633863

IUPACcyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESC[C@@H](c1nc2ccc(C(=O)OC3CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C29H30FN3O2/c1-17(28-32-26-11-9-20(15-27(26)33-28)29(34)35-22-3-2-4-22)18-5-7-19(8-6-18)23-13-14-31-25-12-10-21(30)16-24(23)25/h9-19,22H,2-8H2,1H3,(H,32,33)/t17-,18?,19?/m1/s1
InChIKeyILNJLAZJXJXSAW-LMDPOFIKSA-N
MW471.58 g/mol
LogP7.04
Rot. Bonds5

About cyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

cyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 138633863) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is cyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namecyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
PubChem CID138633863
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC Namecyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESC[C@@H](c1nc2ccc(C(=O)OC3CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C29H30FN3O2/c1-17(28-32-26-11-9-20(15-27(26)33-28)29(34)35-22-3-2-4-22)18-5-7-19(8-6-18)23-13-14-31-25-12-10-21(30)16-24(23)25/h9-19,22H,2-8H2,1H3,(H,32,33)/t17-,18?,19?/m1/s1
InChIKeyILNJLAZJXJXSAW-LMDPOFIKSA-N
XLogP7.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of cyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (CID 138633863) is cyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for cyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for cyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is C[C@@H](c1nc2ccc(C(=O)OC3CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of cyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is ILNJLAZJXJXSAW-LMDPOFIKSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-17(28-32-26-11-9-20(15-27(26)33-28)29(34)35-22-3-2-4-22)18-5-7-19(8-6-18)23-13-14-31-25-12-10-21(30)16-24(23)25/h9-19,22H,2-8H2,1H3,(H,32,33)/t17-,18?,19?/m1/s1.
What are the key properties of cyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
cyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138633863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).