quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate

C43H39N5O2 — CID 140534300

IUPACquinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate
SMILESO=C(Oc1ccc2ncccc2c1)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccc(CN5CCCC5)c4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C43H39N5O2/c49-43(50-36-16-19-37-31(26-36)10-7-21-44-37)34-15-20-41-40(27-34)46-42(48(41)35-11-2-1-3-12-35)33-14-18-39-32(25-33)13-17-38(45-39)30-9-6-8-29(24-30)28-47-22-4-5-23-47/h6-10,13-21,24-27,35H,1-5,11-12,22-23,28H2
InChIKeyKPDFWWTWRUHAGX-UHFFFAOYSA-N
MW657.82 g/mol
LogP9.79
Rot. Bonds7

About quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate

quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate (PubChem CID 140534300) has the molecular formula C43H39N5O2 and a molecular weight of 657.82 g/mol. Its IUPAC name is quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namequinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate
PubChem CID140534300
Molecular FormulaC43H39N5O2
Molecular Weight657.82 g/mol
Exact Mass657.31
IUPAC Namequinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate
SMILESO=C(Oc1ccc2ncccc2c1)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccc(CN5CCCC5)c4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C43H39N5O2/c49-43(50-36-16-19-37-31(26-36)10-7-21-44-37)34-15-20-41-40(27-34)46-42(48(41)35-11-2-1-3-12-35)33-14-18-39-32(25-33)13-17-38(45-39)30-9-6-8-29(24-30)28-47-22-4-5-23-47/h6-10,13-21,24-27,35H,1-5,11-12,22-23,28H2
InChIKeyKPDFWWTWRUHAGX-UHFFFAOYSA-N
XLogP9.79
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid
CID 140534262
2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 141106813
2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 5276067
1-cyclopentyl-2-(3-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515913
1-cyclohexyl-2-[2-(4-imidazol-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
CID 5276092
methyl 1-cyclohexyl-2-[4-(naphthalen-2-ylmethoxy)phenyl]benzimidazole-5-carboxylate
CID 59016327
6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
CID 140534123
1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 89200947
1-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
CID 5276046
1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515478
1-cyclopentyl-2-[3-(3-hydroxypropyl)phenyl]benzimidazole-5-carboxylic acid
CID 71216208

Frequently Asked Questions

What is the IUPAC name of quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate?
The IUPAC name of quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate (CID 140534300) is quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate?
The canonical SMILES for quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate is O=C(Oc1ccc2ncccc2c1)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccc(CN5CCCC5)c4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate?
The InChIKey is KPDFWWTWRUHAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N5O2/c49-43(50-36-16-19-37-31(26-36)10-7-21-44-37)34-15-20-41-40(27-34)46-42(48(41)35-11-2-1-3-12-35)33-14-18-39-32(25-33)13-17-38(45-39)30-9-6-8-29(24-30)28-47-22-4-5-23-47/h6-10,13-21,24-27,35H,1-5,11-12,22-23,28H2.
What are the key properties of quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate?
quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate has a molecular weight of 657.82 g/mol, XLogP of 9.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 140534300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).