[4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

C41H53N5O5 — CID 162781093

IUPAC[4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
SMILESCOc1ccc(C23CCC(Cc4ncc(-c5cnn(C6(C)CCC6)c5)cc4NC(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)(CC2)CC3)cc1C
InChIInChI=1S/C41H53N5O5/c1-27-19-31(7-10-36(27)50-3)41-16-13-40(14-17-41,15-18-41)21-35-34(20-29(22-42-35)30-23-43-46(24-30)39(2)11-4-12-39)44-37(48)28-5-8-33(9-6-28)51-38(49)45-25-32(47)26-45/h7,10,19-20,22-24,28,32-33,47H,4-6,8-9,11-18,21,25-26H2,1-3H3,(H,44,48)
InChIKeyHKTIUHVEPDKEFF-UHFFFAOYSA-N
MW695.90 g/mol
LogP7.31
Rot. Bonds9

About [4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

[4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 162781093) has the molecular formula C41H53N5O5 and a molecular weight of 695.90 g/mol. Its IUPAC name is [4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
PubChem CID162781093
Molecular FormulaC41H53N5O5
Molecular Weight695.90 g/mol
Exact Mass695.40
IUPAC Name[4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
SMILESCOc1ccc(C23CCC(Cc4ncc(-c5cnn(C6(C)CCC6)c5)cc4NC(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)(CC2)CC3)cc1C
InChIInChI=1S/C41H53N5O5/c1-27-19-31(7-10-36(27)50-3)41-16-13-40(14-17-41,15-18-41)21-35-34(20-29(22-42-35)30-23-43-46(24-30)39(2)11-4-12-39)44-37(48)28-5-8-33(9-6-28)51-38(49)45-25-32(47)26-45/h7,10,19-20,22-24,28,32-33,47H,4-6,8-9,11-18,21,25-26H2,1-3H3,(H,44,48)
InChIKeyHKTIUHVEPDKEFF-UHFFFAOYSA-N
XLogP7.31
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.90
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate with MolForge

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Related Compounds

[4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
CID 162781264
[4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
CID 162781173
[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
[4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
CID 162781161
[4-[[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
CID 146457496
[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 4-hydroxypiperidine-1-carboxylate
CID 146457911
[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
CID 146457767
[4-[[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]-[4-(1-propan-2-ylpyrazol-3-yl)-2-pyridinyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
CID 162781111
[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
CID 162781260
[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate
CID 163439443
[4-[[6-(1-cyclobutylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate;[4-[[6-(1-cyclobutylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate
CID 163869580
[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate
CID 146514784

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The IUPAC name of [4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 162781093) is [4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for [4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for [4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is COc1ccc(C23CCC(Cc4ncc(-c5cnn(C6(C)CCC6)c5)cc4NC(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)(CC2)CC3)cc1C.
What is the InChIKey of [4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The InChIKey is HKTIUHVEPDKEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N5O5/c1-27-19-31(7-10-36(27)50-3)41-16-13-40(14-17-41,15-18-41)21-35-34(20-29(22-42-35)30-23-43-46(24-30)39(2)11-4-12-39)44-37(48)28-5-8-33(9-6-28)51-38(49)45-25-32(47)26-45/h7,10,19-20,22-24,28,32-33,47H,4-6,8-9,11-18,21,25-26H2,1-3H3,(H,44,48).
What are the key properties of [4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
[4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 695.90 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[1-(1-methylcyclobutyl)pyrazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 162781093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).