[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

C40H53N5O4 — CID 163853720

IUPAC[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
SMILESCOc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4ccnc(-c5cnn(C(C)C)c5)c4)(CC2)CC3)cc1C
InChIInChI=1S/C40H53N5O4/c1-27(2)45-25-31(22-42-45)35-21-33(12-19-41-35)44(37(46)30-6-9-34(10-7-30)49-38(47)43-23-28(3)24-43)26-39-13-16-40(17-14-39,18-15-39)32-8-11-36(48-5)29(4)20-32/h8,11-12,19-22,25,27-28,30,34H,6-7,9-10,13-18,23-24,26H2,1-5H3
InChIKeyHYABBOOTPUGGPE-UHFFFAOYSA-N
MW667.89 g/mol
LogP8.12
Rot. Bonds9

About [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

[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 (PubChem CID 163853720) has the molecular formula C40H53N5O4 and a molecular weight of 667.89 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163853720
Molecular FormulaC40H53N5O4
Molecular Weight667.89 g/mol
Exact Mass667.41
IUPAC Name[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
SMILESCOc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4ccnc(-c5cnn(C(C)C)c5)c4)(CC2)CC3)cc1C
InChIInChI=1S/C40H53N5O4/c1-27(2)45-25-31(22-42-45)35-21-33(12-19-41-35)44(37(46)30-6-9-34(10-7-30)49-38(47)43-23-28(3)24-43)26-39-13-16-40(17-14-39,18-15-39)32-8-11-36(48-5)29(4)20-32/h8,11-12,19-22,25,27-28,30,34H,6-7,9-10,13-18,23-24,26H2,1-5H3
InChIKeyHYABBOOTPUGGPE-UHFFFAOYSA-N
XLogP8.12
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.89
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [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 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-[2-(1-propan-2-ylpyrazol-4-yl)-4-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4ccnc(-c5cnn(C(C)C)c5)c4)(CC2)CC3)cc1C.
What is the InChIKey of [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?
The InChIKey is HYABBOOTPUGGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O4/c1-27(2)45-25-31(22-42-45)35-21-33(12-19-41-35)44(37(46)30-6-9-34(10-7-30)49-38(47)43-23-28(3)24-43)26-39-13-16-40(17-14-39,18-15-39)32-8-11-36(48-5)29(4)20-32/h8,11-12,19-22,25,27-28,30,34H,6-7,9-10,13-18,23-24,26H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 667.89 g/mol, XLogP of 8.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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-[2-(1-propan-2-ylpyrazol-4-yl)-4-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate is sourced from PubChem (CID 163853720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).