1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid

C36H33N5O4 — CID 86280990

IUPAC1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
SMILESCOc1ncc(-c2ccc(Cn3c(CC4(C(=O)O)CCCC4)nc4cc(OCc5ccc6ccccc6n5)ccc43)cc2)cn1
InChIInChI=1S/C36H33N5O4/c1-44-35-37-20-27(21-38-35)25-10-8-24(9-11-25)22-41-32-15-14-29(45-23-28-13-12-26-6-2-3-7-30(26)39-28)18-31(32)40-33(41)19-36(34(42)43)16-4-5-17-36/h2-3,6-15,18,20-21H,4-5,16-17,19,22-23H2,1H3,(H,42,43)
InChIKeyOUKYLVYPEALBQH-UHFFFAOYSA-N
MW599.69 g/mol
LogP6.86
Rot. Bonds10

About 1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid

1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 86280990) has the molecular formula C36H33N5O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is 1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID86280990
Molecular FormulaC36H33N5O4
Molecular Weight599.69 g/mol
Exact Mass599.25
IUPAC Name1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
SMILESCOc1ncc(-c2ccc(Cn3c(CC4(C(=O)O)CCCC4)nc4cc(OCc5ccc6ccccc6n5)ccc43)cc2)cn1
InChIInChI=1S/C36H33N5O4/c1-44-35-37-20-27(21-38-35)25-10-8-24(9-11-25)22-41-32-15-14-29(45-23-28-13-12-26-6-2-3-7-30(26)39-28)18-31(32)40-33(41)19-36(34(42)43)16-4-5-17-36/h2-3,6-15,18,20-21H,4-5,16-17,19,22-23H2,1H3,(H,42,43)
InChIKeyOUKYLVYPEALBQH-UHFFFAOYSA-N
XLogP6.86
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid (CID 86280990) is 1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid is COc1ncc(-c2ccc(Cn3c(CC4(C(=O)O)CCCC4)nc4cc(OCc5ccc6ccccc6n5)ccc43)cc2)cn1.
What is the InChIKey of 1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is OUKYLVYPEALBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O4/c1-44-35-37-20-27(21-38-35)25-10-8-24(9-11-25)22-41-32-15-14-29(45-23-28-13-12-26-6-2-3-7-30(26)39-28)18-31(32)40-33(41)19-36(34(42)43)16-4-5-17-36/h2-3,6-15,18,20-21H,4-5,16-17,19,22-23H2,1H3,(H,42,43).
What are the key properties of 1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 599.69 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 86280990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).