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

C33H31ClN4O3 — CID 68922365

IUPACethyl 2-[2-[(4-chlorophenyl)methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)NCc4ccc(Cl)cc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C33H31ClN4O3/c1-2-41-33(40)24-12-17-30-29(19-24)37-31(38(30)26-6-4-3-5-7-26)23-11-15-27-22(18-23)10-16-28(36-27)32(39)35-20-21-8-13-25(34)14-9-21/h8-19,26H,2-7,20H2,1H3,(H,35,39)
InChIKeyXMVGZEQLHSTQED-UHFFFAOYSA-N
MW567.09 g/mol
LogP7.52
Rot. Bonds7

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

ethyl 2-[2-[(4-chlorophenyl)methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate (PubChem CID 68922365) has the molecular formula C33H31ClN4O3 and a molecular weight of 567.09 g/mol. Its IUPAC name is ethyl 2-[2-[(4-chlorophenyl)methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-chlorophenyl)methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate
PubChem CID68922365
Molecular FormulaC33H31ClN4O3
Molecular Weight567.09 g/mol
Exact Mass566.21
IUPAC Nameethyl 2-[2-[(4-chlorophenyl)methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)NCc4ccc(Cl)cc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C33H31ClN4O3/c1-2-41-33(40)24-12-17-30-29(19-24)37-31(38(30)26-6-4-3-5-7-26)23-11-15-27-22(18-23)10-16-28(36-27)32(39)35-20-21-8-13-25(34)14-9-21/h8-19,26H,2-7,20H2,1H3,(H,35,39)
InChIKeyXMVGZEQLHSTQED-UHFFFAOYSA-N
XLogP7.52
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.09
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-chlorophenyl)methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-[(4-chlorophenyl)methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate (CID 68922365) is ethyl 2-[2-[(4-chlorophenyl)methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(4-chlorophenyl)methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[(4-chlorophenyl)methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)NCc4ccc(Cl)cc4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of ethyl 2-[2-[(4-chlorophenyl)methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate?
The InChIKey is XMVGZEQLHSTQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4O3/c1-2-41-33(40)24-12-17-30-29(19-24)37-31(38(30)26-6-4-3-5-7-26)23-11-15-27-22(18-23)10-16-28(36-27)32(39)35-20-21-8-13-25(34)14-9-21/h8-19,26H,2-7,20H2,1H3,(H,35,39).
What are the key properties of ethyl 2-[2-[(4-chlorophenyl)methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate?
ethyl 2-[2-[(4-chlorophenyl)methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate has a molecular weight of 567.09 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-chlorophenyl)methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylate is sourced from PubChem (CID 68922365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).