1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid

C35H33N5O3 — CID 86280706

IUPAC1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
SMILESCn1cc(-c2cccc(Cn3c(CC4(C(=O)O)CCCC4)nc4cc(OCc5ccc6ccccc6n5)ccc43)c2)cn1
InChIInChI=1S/C35H33N5O3/c1-39-22-27(20-36-39)26-9-6-7-24(17-26)21-40-32-14-13-29(43-23-28-12-11-25-8-2-3-10-30(25)37-28)18-31(32)38-33(40)19-35(34(41)42)15-4-5-16-35/h2-3,6-14,17-18,20,22H,4-5,15-16,19,21,23H2,1H3,(H,41,42)
InChIKeyLIJGYORXMPZVRK-UHFFFAOYSA-N
MW571.68 g/mol
LogP6.80
Rot. Bonds9

About 1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid

1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 86280706) has the molecular formula C35H33N5O3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID86280706
Molecular FormulaC35H33N5O3
Molecular Weight571.68 g/mol
Exact Mass571.26
IUPAC Name1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
SMILESCn1cc(-c2cccc(Cn3c(CC4(C(=O)O)CCCC4)nc4cc(OCc5ccc6ccccc6n5)ccc43)c2)cn1
InChIInChI=1S/C35H33N5O3/c1-39-22-27(20-36-39)26-9-6-7-24(17-26)21-40-32-14-13-29(43-23-28-12-11-25-8-2-3-10-30(25)37-28)18-31(32)38-33(40)19-35(34(41)42)15-4-5-16-35/h2-3,6-14,17-18,20,22H,4-5,15-16,19,21,23H2,1H3,(H,41,42)
InChIKeyLIJGYORXMPZVRK-UHFFFAOYSA-N
XLogP6.80
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid (CID 86280706) is 1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid is Cn1cc(-c2cccc(Cn3c(CC4(C(=O)O)CCCC4)nc4cc(OCc5ccc6ccccc6n5)ccc43)c2)cn1.
What is the InChIKey of 1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is LIJGYORXMPZVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O3/c1-39-22-27(20-36-39)26-9-6-7-24(17-26)21-40-32-14-13-29(43-23-28-12-11-25-8-2-3-10-30(25)37-28)18-31(32)38-33(40)19-35(34(41)42)15-4-5-16-35/h2-3,6-14,17-18,20,22H,4-5,15-16,19,21,23H2,1H3,(H,41,42).
What are the key properties of 1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 571.68 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 86280706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).