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

C41H53N5O6S — CID 162781262

IUPAC[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-oxothian-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
SMILESCOc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cc(-c5cnn(C6CCS(=O)CC6)c5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C41H53N5O6S/c1-28-21-32(5-8-36(28)51-2)41-15-12-40(13-16-41,14-17-41)27-45(38(48)29-3-6-35(7-4-29)52-39(49)44-25-34(47)26-44)37-22-30(9-18-42-37)31-23-43-46(24-31)33-10-19-53(50)20-11-33/h5,8-9,18,21-24,29,33-35,47H,3-4,6-7,10-17,19-20,25-27H2,1-2H3
InChIKeyRFVYRAKACGRDIV-UHFFFAOYSA-N
MW743.97 g/mol
LogP6.34
Rot. Bonds9

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

[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-oxothian-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 162781262) has the molecular formula C41H53N5O6S and a molecular weight of 743.97 g/mol. Its IUPAC name is [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-oxothian-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-oxothian-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
PubChem CID162781262
Molecular FormulaC41H53N5O6S
Molecular Weight743.97 g/mol
Exact Mass743.37
IUPAC Name[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-oxothian-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
SMILESCOc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cc(-c5cnn(C6CCS(=O)CC6)c5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C41H53N5O6S/c1-28-21-32(5-8-36(28)51-2)41-15-12-40(13-16-41,14-17-41)27-45(38(48)29-3-6-35(7-4-29)52-39(49)44-25-34(47)26-44)37-22-30(9-18-42-37)31-23-43-46(24-31)33-10-19-53(50)20-11-33/h5,8-9,18,21-24,29,33-35,47H,3-4,6-7,10-17,19-20,25-27H2,1-2H3
InChIKeyRFVYRAKACGRDIV-UHFFFAOYSA-N
XLogP6.34
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.97
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-oxothian-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-oxothian-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 162781262) is [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-oxothian-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-oxothian-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-oxothian-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cc(-c5cnn(C6CCS(=O)CC6)c5)ccn4)(CC2)CC3)cc1C.
What is the InChIKey of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-oxothian-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The InChIKey is RFVYRAKACGRDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N5O6S/c1-28-21-32(5-8-36(28)51-2)41-15-12-40(13-16-41,14-17-41)27-45(38(48)29-3-6-35(7-4-29)52-39(49)44-25-34(47)26-44)37-22-30(9-18-42-37)31-23-43-46(24-31)33-10-19-53(50)20-11-33/h5,8-9,18,21-24,29,33-35,47H,3-4,6-7,10-17,19-20,25-27H2,1-2H3.
What are the key properties of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-oxothian-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-oxothian-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 743.97 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-oxothian-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 162781262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).