methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate

C27H28FN3O2 — CID 138664081

IUPACmethyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(C)c2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C27H28FN3O2/c1-15-12-19(27(32)33-3)13-24-25(15)31-26(30-24)16(2)17-4-6-18(7-5-17)21-10-11-29-23-9-8-20(28)14-22(21)23/h8-14,16-18H,4-7H2,1-3H3,(H,30,31)
InChIKeySKCANKXWJZUFLS-UHFFFAOYSA-N
MW445.54 g/mol
LogP6.42
Rot. Bonds4

About methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate

methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate (PubChem CID 138664081) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate
PubChem CID138664081
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Namemethyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(C)c2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C27H28FN3O2/c1-15-12-19(27(32)33-3)13-24-25(15)31-26(30-24)16(2)17-4-6-18(7-5-17)21-10-11-29-23-9-8-20(28)14-22(21)23/h8-14,16-18H,4-7H2,1-3H3,(H,30,31)
InChIKeySKCANKXWJZUFLS-UHFFFAOYSA-N
XLogP6.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
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CID 9840840
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate
CID 20725627
4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
CID 21984997
methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395485
methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395486
methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76900625
Methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
CID 86566601
methyl 11-[2-(dimethylamino)ethylimino]-5-methyl-6H-indolo[2,3-b]quinoline-9-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate (CID 138664081) is methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate is COC(=O)c1cc(C)c2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.
What is the InChIKey of methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate?
The InChIKey is SKCANKXWJZUFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-15-12-19(27(32)33-3)13-24-25(15)31-26(30-24)16(2)17-4-6-18(7-5-17)21-10-11-29-23-9-8-20(28)14-22(21)23/h8-14,16-18H,4-7H2,1-3H3,(H,30,31).
What are the key properties of methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate?
methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138664081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).