3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid

C59H61N3O5S2 — CID 130470446

IUPAC3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C2=C(c3cc(-c4cccc(C5CC(C6=C(c7cc(-c8ccccc8)sc7C(=O)O)CCN(Cc7ccncc7)C6)CCC5C)c4)sc3C(=O)O)CCN(C(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C59H61N3O5S2/c1-37-16-19-40(20-17-37)52-36-62(57(63)42-12-7-4-8-13-42)29-25-47(52)50-33-54(69-56(50)59(66)67)45-15-9-14-43(30-45)48-31-44(21-18-38(48)2)51-35-61(34-39-22-26-60-27-23-39)28-24-46(51)49-32-53(68-55(49)58(64)65)41-10-5-3-6-11-41/h3-15,22-23,26-27,30,32-33,37-38,40,44,48H,16-21,24-25,28-29,31,34-36H2,1-2H3,(H,64,65)(H,66,67)
InChIKeyAAFFASFNZXBGTG-UHFFFAOYSA-N
MW956.29 g/mol
LogP13.94
Rot. Bonds12

About 3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid

3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 130470446) has the molecular formula C59H61N3O5S2 and a molecular weight of 956.29 g/mol. Its IUPAC name is 3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID130470446
Molecular FormulaC59H61N3O5S2
Molecular Weight956.29 g/mol
Exact Mass955.41
IUPAC Name3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C2=C(c3cc(-c4cccc(C5CC(C6=C(c7cc(-c8ccccc8)sc7C(=O)O)CCN(Cc7ccncc7)C6)CCC5C)c4)sc3C(=O)O)CCN(C(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C59H61N3O5S2/c1-37-16-19-40(20-17-37)52-36-62(57(63)42-12-7-4-8-13-42)29-25-47(52)50-33-54(69-56(50)59(66)67)45-15-9-14-43(30-45)48-31-44(21-18-38(48)2)51-35-61(34-39-22-26-60-27-23-39)28-24-46(51)49-32-53(68-55(49)58(64)65)41-10-5-3-6-11-41/h3-15,22-23,26-27,30,32-33,37-38,40,44,48H,16-21,24-25,28-29,31,34-36H2,1-2H3,(H,64,65)(H,66,67)
InChIKeyAAFFASFNZXBGTG-UHFFFAOYSA-N
XLogP13.94
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.29
LogP ≤ 513.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid (CID 130470446) is 3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid is CC1CCC(C2=C(c3cc(-c4cccc(C5CC(C6=C(c7cc(-c8ccccc8)sc7C(=O)O)CCN(Cc7ccncc7)C6)CCC5C)c4)sc3C(=O)O)CCN(C(=O)c3ccccc3)C2)CC1.
What is the InChIKey of 3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is AAFFASFNZXBGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61N3O5S2/c1-37-16-19-40(20-17-37)52-36-62(57(63)42-12-7-4-8-13-42)29-25-47(52)50-33-54(69-56(50)59(66)67)45-15-9-14-43(30-45)48-31-44(21-18-38(48)2)51-35-61(34-39-22-26-60-27-23-39)28-24-46(51)49-32-53(68-55(49)58(64)65)41-10-5-3-6-11-41/h3-15,22-23,26-27,30,32-33,37-38,40,44,48H,16-21,24-25,28-29,31,34-36H2,1-2H3,(H,64,65)(H,66,67).
What are the key properties of 3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 956.29 g/mol, XLogP of 13.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[3-[4-[1-benzoyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-carboxythiophen-2-yl]phenyl]-4-methylcyclohexyl]-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 130470446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).