5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate

C29H43NO5 — CID 121368009

IUPAC5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
SMILESCOc1cc(CCCCCOC(=O)C2CCCCN2C(=O)C(=O)C2(C)CCCCC2)cc(C)c1C
InChIInChI=1S/C29H43NO5/c1-21-19-23(20-25(34-4)22(21)2)13-7-5-12-18-35-28(33)24-14-8-11-17-30(24)27(32)26(31)29(3)15-9-6-10-16-29/h19-20,24H,5-18H2,1-4H3
InChIKeyPAQSJRUGQNZPII-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.49
Rot. Bonds10

About 5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate

5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 121368009) has the molecular formula C29H43NO5 and a molecular weight of 485.67 g/mol. Its IUPAC name is 5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
PubChem CID121368009
Molecular FormulaC29H43NO5
Molecular Weight485.67 g/mol
Exact Mass485.31
IUPAC Name5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
SMILESCOc1cc(CCCCCOC(=O)C2CCCCN2C(=O)C(=O)C2(C)CCCCC2)cc(C)c1C
InChIInChI=1S/C29H43NO5/c1-21-19-23(20-25(34-4)22(21)2)13-7-5-12-18-35-28(33)24-14-8-11-17-30(24)27(32)26(31)29(3)15-9-6-10-16-29/h19-20,24H,5-18H2,1-4H3
InChIKeyPAQSJRUGQNZPII-UHFFFAOYSA-N
XLogP5.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate?
The IUPAC name of 5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate (CID 121368009) is 5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate.
What is the SMILES notation for 5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate?
The canonical SMILES for 5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate is COc1cc(CCCCCOC(=O)C2CCCCN2C(=O)C(=O)C2(C)CCCCC2)cc(C)c1C.
What is the InChIKey of 5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate?
The InChIKey is PAQSJRUGQNZPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO5/c1-21-19-23(20-25(34-4)22(21)2)13-7-5-12-18-35-28(33)24-14-8-11-17-30(24)27(32)26(31)29(3)15-9-6-10-16-29/h19-20,24H,5-18H2,1-4H3.
What are the key properties of 5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate?
5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 485.67 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 121368009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).