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

C34H31N5O3 — CID 86280992

IUPAC1-[[1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2ccc(-c3cn[nH]c3)cc2)CCCC1
InChIInChI=1S/C34H31N5O3/c40-33(41)34(15-3-4-16-34)18-32-38-30-17-28(42-22-27-12-11-25-5-1-2-6-29(25)37-27)13-14-31(30)39(32)21-23-7-9-24(10-8-23)26-19-35-36-20-26/h1-2,5-14,17,19-20H,3-4,15-16,18,21-22H2,(H,35,36)(H,40,41)
InChIKeyYAQZZDVXKQETGM-UHFFFAOYSA-N
MW557.65 g/mol
LogP6.79
Rot. Bonds9

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

1-[[1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 86280992) has the molecular formula C34H31N5O3 and a molecular weight of 557.65 g/mol. Its IUPAC name is 1-[[1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID86280992
Molecular FormulaC34H31N5O3
Molecular Weight557.65 g/mol
Exact Mass557.24
IUPAC Name1-[[1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2ccc(-c3cn[nH]c3)cc2)CCCC1
InChIInChI=1S/C34H31N5O3/c40-33(41)34(15-3-4-16-34)18-32-38-30-17-28(42-22-27-12-11-25-5-1-2-6-29(25)37-27)13-14-31(30)39(32)21-23-7-9-24(10-8-23)26-19-35-36-20-26/h1-2,5-14,17,19-20H,3-4,15-16,18,21-22H2,(H,35,36)(H,40,41)
InChIKeyYAQZZDVXKQETGM-UHFFFAOYSA-N
XLogP6.79
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid (CID 86280992) is 1-[[1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(Cc2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2ccc(-c3cn[nH]c3)cc2)CCCC1.
What is the InChIKey of 1-[[1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is YAQZZDVXKQETGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O3/c40-33(41)34(15-3-4-16-34)18-32-38-30-17-28(42-22-27-12-11-25-5-1-2-6-29(25)37-27)13-14-31(30)39(32)21-23-7-9-24(10-8-23)26-19-35-36-20-26/h1-2,5-14,17,19-20H,3-4,15-16,18,21-22H2,(H,35,36)(H,40,41).
What are the key properties of 1-[[1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
1-[[1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 557.65 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 86280992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).