[4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate

C29H36NO7+ — CID 87509483

IUPAC[4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
SMILESCOc1ccc(C(=O)C2(O)CCCCC2C(=O)O[N+]2(C(C)(C)C(=O)c3ccccc3)CCOCC2)cc1
InChIInChI=1S/C29H36NO7/c1-28(2,25(31)21-9-5-4-6-10-21)30(17-19-36-20-18-30)37-27(33)24-11-7-8-16-29(24,34)26(32)22-12-14-23(35-3)15-13-22/h4-6,9-10,12-15,24,34H,7-8,11,16-20H2,1-3H3/q+1
InChIKeyNZSLNEDYWIWIEM-UHFFFAOYSA-N
MW510.61 g/mol
LogP3.77
Rot. Bonds8

About [4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate

[4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate (PubChem CID 87509483) has the molecular formula C29H36NO7+ and a molecular weight of 510.61 g/mol. Its IUPAC name is [4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
PubChem CID87509483
Molecular FormulaC29H36NO7+
Molecular Weight510.61 g/mol
Exact Mass510.25
IUPAC Name[4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
SMILESCOc1ccc(C(=O)C2(O)CCCCC2C(=O)O[N+]2(C(C)(C)C(=O)c3ccccc3)CCOCC2)cc1
InChIInChI=1S/C29H36NO7/c1-28(2,25(31)21-9-5-4-6-10-21)30(17-19-36-20-18-30)37-27(33)24-11-7-8-16-29(24,34)26(32)22-12-14-23(35-3)15-13-22/h4-6,9-10,12-15,24,34H,7-8,11,16-20H2,1-3H3/q+1
InChIKeyNZSLNEDYWIWIEM-UHFFFAOYSA-N
XLogP3.77
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-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

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate (CID 87509483) is [4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate is COc1ccc(C(=O)C2(O)CCCCC2C(=O)O[N+]2(C(C)(C)C(=O)c3ccccc3)CCOCC2)cc1.
What is the InChIKey of [4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate?
The InChIKey is NZSLNEDYWIWIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36NO7/c1-28(2,25(31)21-9-5-4-6-10-21)30(17-19-36-20-18-30)37-27(33)24-11-7-8-16-29(24,34)26(32)22-12-14-23(35-3)15-13-22/h4-6,9-10,12-15,24,34H,7-8,11,16-20H2,1-3H3/q+1.
What are the key properties of [4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate?
[4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate has a molecular weight of 510.61 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 87509483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).