cis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C36H38N4O3 — CID 90414199

IUPACcis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C36H38N4O3/c41-36(42)31-10-4-3-9-30(31)35-38-33-22-29(43-24-27-15-14-26-8-2-5-11-32(26)37-27)18-19-34(33)40(35)23-25-12-16-28(17-13-25)39-20-6-1-7-21-39/h2,5,8,11-19,22,30-31H,1,3-4,6-7,9-10,20-21,23-24H2,(H,41,42)/t30-,31+/m1/s1
InChIKeyCLSKCGKEBYCJSA-JSOSNVBQSA-N
MW574.73 g/mol
LogP7.56
Rot. Bonds8

About cis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90414199) has the molecular formula C36H38N4O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is cis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90414199
Molecular FormulaC36H38N4O3
Molecular Weight574.73 g/mol
Exact Mass574.29
IUPAC Namecis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C36H38N4O3/c41-36(42)31-10-4-3-9-30(31)35-38-33-22-29(43-24-27-15-14-26-8-2-5-11-32(26)37-27)18-19-34(33)40(35)23-25-12-16-28(17-13-25)39-20-6-1-7-21-39/h2,5,8,11-19,22,30-31H,1,3-4,6-7,9-10,20-21,23-24H2,(H,41,42)/t30-,31+/m1/s1
InChIKeyCLSKCGKEBYCJSA-JSOSNVBQSA-N
XLogP7.56
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90414199) is cis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCCCC2)cc1.
What is the InChIKey of cis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is CLSKCGKEBYCJSA-JSOSNVBQSA-N. The full InChI is InChI=1S/C36H38N4O3/c41-36(42)31-10-4-3-9-30(31)35-38-33-22-29(43-24-27-15-14-26-8-2-5-11-32(26)37-27)18-19-34(33)40(35)23-25-12-16-28(17-13-25)39-20-6-1-7-21-39/h2,5,8,11-19,22,30-31H,1,3-4,6-7,9-10,20-21,23-24H2,(H,41,42)/t30-,31+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 574.73 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[1-[(4-piperidin-1-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90414199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).