[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

C39H51N5O5 — CID 162781111

IUPAC[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
SMILESCOc1ccc(C23CCC(C(NC(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cc(-c5ccn(C(C)C)n5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C39H51N5O5/c1-25(2)44-20-12-32(42-44)28-11-19-40-33(22-28)35(41-36(46)27-5-8-31(9-6-27)49-37(47)43-23-30(45)24-43)39-16-13-38(14-17-39,15-18-39)29-7-10-34(48-4)26(3)21-29/h7,10-12,19-22,25,27,30-31,35,45H,5-6,8-9,13-18,23-24H2,1-4H3,(H,41,46)
InChIKeyBXSCHADLVXCQNS-UHFFFAOYSA-N
MW669.87 g/mol
LogP6.66
Rot. Bonds9

About [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

[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 (PubChem CID 162781111) has the molecular formula C39H51N5O5 and a molecular weight of 669.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162781111
Molecular FormulaC39H51N5O5
Molecular Weight669.87 g/mol
Exact Mass669.39
IUPAC Name[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
SMILESCOc1ccc(C23CCC(C(NC(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cc(-c5ccn(C(C)C)n5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C39H51N5O5/c1-25(2)44-20-12-32(42-44)28-11-19-40-33(22-28)35(41-36(46)27-5-8-31(9-6-27)49-37(47)43-23-30(45)24-43)39-16-13-38(14-17-39,15-18-39)29-7-10-34(48-4)26(3)21-29/h7,10-12,19-22,25,27,30-31,35,45H,5-6,8-9,13-18,23-24H2,1-4H3,(H,41,46)
InChIKeyBXSCHADLVXCQNS-UHFFFAOYSA-N
XLogP6.66
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.87
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-propan-2-ylpiperidin-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
CID 162781260
[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-[[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-(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]methyl-[2-(1-propan-2-ylpyrazol-4-yl)-4-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate
CID 163853720
[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-[[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-[[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
[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
[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-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate
CID 163752186

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(C23CCC(C(NC(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cc(-c5ccn(C(C)C)n5)ccn4)(CC2)CC3)cc1C.
What is the InChIKey of [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?
The InChIKey is BXSCHADLVXCQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5O5/c1-25(2)44-20-12-32(42-44)28-11-19-40-33(22-28)35(41-36(46)27-5-8-31(9-6-27)49-37(47)43-23-30(45)24-43)39-16-13-38(14-17-39,15-18-39)29-7-10-34(48-4)26(3)21-29/h7,10-12,19-22,25,27,30-31,35,45H,5-6,8-9,13-18,23-24H2,1-4H3,(H,41,46).
What are the key properties of [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?
[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 has a molecular weight of 669.87 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162781111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).