[4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

C40H53N5O5 — CID 146457443

IUPAC[4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
SMILESCOc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cccc(-c5cnn(C(C)(C)C)c5)n4)(CC2)CC3)cc1C
InChIInChI=1S/C40H53N5O5/c1-27-21-30(11-14-34(27)49-5)40-18-15-39(16-19-40,17-20-40)26-44(35-8-6-7-33(42-35)29-22-41-45(23-29)38(2,3)4)36(47)28-9-12-32(13-10-28)50-37(48)43-24-31(46)25-43/h6-8,11,14,21-23,28,31-32,46H,9-10,12-13,15-20,24-26H2,1-5H3
InChIKeyUBEPILFYZSBJBM-UHFFFAOYSA-N
MW683.89 g/mol
LogP7.01
Rot. Bonds8

About [4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

[4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 146457443) has the molecular formula C40H53N5O5 and a molecular weight of 683.89 g/mol. Its IUPAC name is [4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
PubChem CID146457443
Molecular FormulaC40H53N5O5
Molecular Weight683.89 g/mol
Exact Mass683.40
IUPAC Name[4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
SMILESCOc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cccc(-c5cnn(C(C)(C)C)c5)n4)(CC2)CC3)cc1C
InChIInChI=1S/C40H53N5O5/c1-27-21-30(11-14-34(27)49-5)40-18-15-39(16-19-40,17-20-40)26-44(35-8-6-7-33(42-35)29-22-41-45(23-29)38(2,3)4)36(47)28-9-12-32(13-10-28)50-37(48)43-24-31(46)25-43/h6-8,11,14,21-23,28,31-32,46H,9-10,12-13,15-20,24-26H2,1-5H3
InChIKeyUBEPILFYZSBJBM-UHFFFAOYSA-N
XLogP7.01
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.89
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The IUPAC name of [4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 146457443) is [4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for [4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for [4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cccc(-c5cnn(C(C)(C)C)c5)n4)(CC2)CC3)cc1C.
What is the InChIKey of [4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The InChIKey is UBEPILFYZSBJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O5/c1-27-21-30(11-14-34(27)49-5)40-18-15-39(16-19-40,17-20-40)26-44(35-8-6-7-33(42-35)29-22-41-45(23-29)38(2,3)4)36(47)28-9-12-32(13-10-28)50-37(48)43-24-31(46)25-43/h6-8,11,14,21-23,28,31-32,46H,9-10,12-13,15-20,24-26H2,1-5H3.
What are the key properties of [4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
[4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 683.89 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 146457443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).