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

C35H31N3O4 — CID 86280989

IUPAC1-[[1-[[4-(furan-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2ccc(-c3ccoc3)cc2)CCCC1
InChIInChI=1S/C35H31N3O4/c39-34(40)35(16-3-4-17-35)20-33-37-31-19-29(42-23-28-12-11-26-5-1-2-6-30(26)36-28)13-14-32(31)38(33)21-24-7-9-25(10-8-24)27-15-18-41-22-27/h1-2,5-15,18-19,22H,3-4,16-17,20-21,23H2,(H,39,40)
InChIKeyUTJPFKJQPYNSKZ-UHFFFAOYSA-N
MW557.65 g/mol
LogP7.66
Rot. Bonds9

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

1-[[1-[[4-(furan-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 86280989) has the molecular formula C35H31N3O4 and a molecular weight of 557.65 g/mol. Its IUPAC name is 1-[[1-[[4-(furan-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[[4-(furan-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID86280989
Molecular FormulaC35H31N3O4
Molecular Weight557.65 g/mol
Exact Mass557.23
IUPAC Name1-[[1-[[4-(furan-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2ccc(-c3ccoc3)cc2)CCCC1
InChIInChI=1S/C35H31N3O4/c39-34(40)35(16-3-4-17-35)20-33-37-31-19-29(42-23-28-12-11-26-5-1-2-6-30(26)36-28)13-14-32(31)38(33)21-24-7-9-25(10-8-24)27-15-18-41-22-27/h1-2,5-15,18-19,22H,3-4,16-17,20-21,23H2,(H,39,40)
InChIKeyUTJPFKJQPYNSKZ-UHFFFAOYSA-N
XLogP7.66
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[4-(furan-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[1-[[4-(furan-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid (CID 86280989) is 1-[[1-[[4-(furan-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-[[4-(furan-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[1-[[4-(furan-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(Cc2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2ccc(-c3ccoc3)cc2)CCCC1.
What is the InChIKey of 1-[[1-[[4-(furan-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is UTJPFKJQPYNSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O4/c39-34(40)35(16-3-4-17-35)20-33-37-31-19-29(42-23-28-12-11-26-5-1-2-6-30(26)36-28)13-14-32(31)38(33)21-24-7-9-25(10-8-24)27-15-18-41-22-27/h1-2,5-15,18-19,22H,3-4,16-17,20-21,23H2,(H,39,40).
What are the key properties of 1-[[1-[[4-(furan-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
1-[[1-[[4-(furan-3-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 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[4-(furan-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 86280989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).