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

C38H39ClN4O3 — CID 68928551

IUPACethyl 2-[2-[[1-(4-chlorophenyl)cyclohexyl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)NC4(c5ccc(Cl)cc5)CCCCC4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C38H39ClN4O3/c1-2-46-37(45)27-13-20-34-33(24-27)41-35(43(34)30-9-5-3-6-10-30)26-12-18-31-25(23-26)11-19-32(40-31)36(44)42-38(21-7-4-8-22-38)28-14-16-29(39)17-15-28/h11-20,23-24,30H,2-10,21-22H2,1H3,(H,42,44)
InChIKeyKOXOGQXYCUVWJS-UHFFFAOYSA-N
MW635.21 g/mol
LogP9.18
Rot. Bonds7

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

ethyl 2-[2-[[1-(4-chlorophenyl)cyclohexyl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate (PubChem CID 68928551) has the molecular formula C38H39ClN4O3 and a molecular weight of 635.21 g/mol. Its IUPAC name is ethyl 2-[2-[[1-(4-chlorophenyl)cyclohexyl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[1-(4-chlorophenyl)cyclohexyl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate
PubChem CID68928551
Molecular FormulaC38H39ClN4O3
Molecular Weight635.21 g/mol
Exact Mass634.27
IUPAC Nameethyl 2-[2-[[1-(4-chlorophenyl)cyclohexyl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)NC4(c5ccc(Cl)cc5)CCCCC4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C38H39ClN4O3/c1-2-46-37(45)27-13-20-34-33(24-27)41-35(43(34)30-9-5-3-6-10-30)26-12-18-31-25(23-26)11-19-32(40-31)36(44)42-38(21-7-4-8-22-38)28-14-16-29(39)17-15-28/h11-20,23-24,30H,2-10,21-22H2,1H3,(H,42,44)
InChIKeyKOXOGQXYCUVWJS-UHFFFAOYSA-N
XLogP9.18
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.21
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-(4-chlorophenyl)cyclohexyl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-[[1-(4-chlorophenyl)cyclohexyl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate (CID 68928551) is ethyl 2-[2-[[1-(4-chlorophenyl)cyclohexyl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[[1-(4-chlorophenyl)cyclohexyl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[[1-(4-chlorophenyl)cyclohexyl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)NC4(c5ccc(Cl)cc5)CCCCC4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of ethyl 2-[2-[[1-(4-chlorophenyl)cyclohexyl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate?
The InChIKey is KOXOGQXYCUVWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClN4O3/c1-2-46-37(45)27-13-20-34-33(24-27)41-35(43(34)30-9-5-3-6-10-30)26-12-18-31-25(23-26)11-19-32(40-31)36(44)42-38(21-7-4-8-22-38)28-14-16-29(39)17-15-28/h11-20,23-24,30H,2-10,21-22H2,1H3,(H,42,44).
What are the key properties of ethyl 2-[2-[[1-(4-chlorophenyl)cyclohexyl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate?
ethyl 2-[2-[[1-(4-chlorophenyl)cyclohexyl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate has a molecular weight of 635.21 g/mol, XLogP of 9.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[1-(4-chlorophenyl)cyclohexyl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate is sourced from PubChem (CID 68928551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).