1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid

C36H39N5O4 — CID 11307974

IUPAC1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCNc1cc(-c2ccccc2)nc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc12
InChIInChI=1S/C36H39N5O4/c1-36(2,3)45-35(44)38-19-18-37-30-22-29(23-10-6-4-7-11-23)39-28-16-14-24(20-27(28)30)33-40-31-21-25(34(42)43)15-17-32(31)41(33)26-12-8-5-9-13-26/h4,6-7,10-11,14-17,20-22,26H,5,8-9,12-13,18-19H2,1-3H3,(H,37,39)(H,38,44)(H,42,43)
InChIKeyLLUBLZKOGSRRKN-UHFFFAOYSA-N
MW605.74 g/mol
LogP8.06
Rot. Bonds8

About 1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 11307974) has the molecular formula C36H39N5O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID11307974
Molecular FormulaC36H39N5O4
Molecular Weight605.74 g/mol
Exact Mass605.30
IUPAC Name1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCNc1cc(-c2ccccc2)nc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc12
InChIInChI=1S/C36H39N5O4/c1-36(2,3)45-35(44)38-19-18-37-30-22-29(23-10-6-4-7-11-23)39-28-16-14-24(20-27(28)30)33-40-31-21-25(34(42)43)15-17-32(31)41(33)26-12-8-5-9-13-26/h4,6-7,10-11,14-17,20-22,26H,5,8-9,12-13,18-19H2,1-3H3,(H,37,39)(H,38,44)(H,42,43)
InChIKeyLLUBLZKOGSRRKN-UHFFFAOYSA-N
XLogP8.06
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid (CID 11307974) is 1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)NCCNc1cc(-c2ccccc2)nc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc12.
What is the InChIKey of 1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is LLUBLZKOGSRRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O4/c1-36(2,3)45-35(44)38-19-18-37-30-22-29(23-10-6-4-7-11-23)39-28-16-14-24(20-27(28)30)33-40-31-21-25(34(42)43)15-17-32(31)41(33)26-12-8-5-9-13-26/h4,6-7,10-11,14-17,20-22,26H,5,8-9,12-13,18-19H2,1-3H3,(H,37,39)(H,38,44)(H,42,43).
What are the key properties of 1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 605.74 g/mol, XLogP of 8.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 11307974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).