1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid

C33H32N4O3 — CID 5276049

IUPAC1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc(N5CCOCC5)cc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C33H32N4O3/c38-33(39)25-10-15-31-30(21-25)35-32(37(31)27-4-2-1-3-5-27)24-9-14-29-23(20-24)8-13-28(34-29)22-6-11-26(12-7-22)36-16-18-40-19-17-36/h6-15,20-21,27H,1-5,16-19H2,(H,38,39)
InChIKeyVULQLJVXHIDRHI-UHFFFAOYSA-N
MW532.64 g/mol
LogP6.96
Rot. Bonds5

About 1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276049) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276049
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC Name1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc(N5CCOCC5)cc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C33H32N4O3/c38-33(39)25-10-15-31-30(21-25)35-32(37(31)27-4-2-1-3-5-27)24-9-14-29-23(20-24)8-13-28(34-29)22-6-11-26(12-7-22)36-16-18-40-19-17-36/h6-15,20-21,27H,1-5,16-19H2,(H,38,39)
InChIKeyVULQLJVXHIDRHI-UHFFFAOYSA-N
XLogP6.96
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276049) is 1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc(N5CCOCC5)cc4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is VULQLJVXHIDRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3/c38-33(39)25-10-15-31-30(21-25)35-32(37(31)27-4-2-1-3-5-27)24-9-14-29-23(20-24)8-13-28(34-29)22-6-11-26(12-7-22)36-16-18-40-19-17-36/h6-15,20-21,27H,1-5,16-19H2,(H,38,39).
What are the key properties of 1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 532.64 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).