ethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate

C35H35ClN4O3 — CID 69076252

IUPACethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)NC(C)(C)c4ccc(Cl)cc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C35H35ClN4O3/c1-4-43-34(42)24-12-19-31-30(21-24)38-32(40(31)27-8-6-5-7-9-27)23-11-17-28-22(20-23)10-18-29(37-28)33(41)39-35(2,3)25-13-15-26(36)16-14-25/h10-21,27H,4-9H2,1-3H3,(H,39,41)
InChIKeyLUPMCHNPJVLJFS-UHFFFAOYSA-N
MW595.14 g/mol
LogP8.25
Rot. Bonds7

About ethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate

ethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate (PubChem CID 69076252) has the molecular formula C35H35ClN4O3 and a molecular weight of 595.14 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate
PubChem CID69076252
Molecular FormulaC35H35ClN4O3
Molecular Weight595.14 g/mol
Exact Mass594.24
IUPAC Nameethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)NC(C)(C)c4ccc(Cl)cc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C35H35ClN4O3/c1-4-43-34(42)24-12-19-31-30(21-24)38-32(40(31)27-8-6-5-7-9-27)23-11-17-28-22(20-23)10-18-29(37-28)33(41)39-35(2,3)25-13-15-26(36)16-14-25/h10-21,27H,4-9H2,1-3H3,(H,39,41)
InChIKeyLUPMCHNPJVLJFS-UHFFFAOYSA-N
XLogP8.25
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.14
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate (CID 69076252) is ethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)NC(C)(C)c4ccc(Cl)cc4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of ethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate?
The InChIKey is LUPMCHNPJVLJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN4O3/c1-4-43-34(42)24-12-19-31-30(21-24)38-32(40(31)27-8-6-5-7-9-27)23-11-17-28-22(20-23)10-18-29(37-28)33(41)39-35(2,3)25-13-15-26(36)16-14-25/h10-21,27H,4-9H2,1-3H3,(H,39,41).
What are the key properties of ethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate?
ethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate has a molecular weight of 595.14 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(4-chlorophenyl)propan-2-ylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate is sourced from PubChem (CID 69076252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).