[1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

C30H38N2O6 — CID 57392655

IUPAC[1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCOc1ccc(OCCCCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1
InChIInChI=1S/C30H38N2O6/c1-22-19-28(33)32(29(22)34)27-11-5-4-10-26(27)30(35)38-21-23-9-8-17-31(20-23)16-6-3-7-18-37-25-14-12-24(36-2)13-15-25/h4-5,10-15,22-23H,3,6-9,16-21H2,1-2H3
InChIKeyKNBMANAYUGTMMA-UHFFFAOYSA-N
MW522.64 g/mol
LogP4.71
Rot. Bonds12

About [1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

[1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 57392655) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is [1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID57392655
Molecular FormulaC30H38N2O6
Molecular Weight522.64 g/mol
Exact Mass522.27
IUPAC Name[1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCOc1ccc(OCCCCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1
InChIInChI=1S/C30H38N2O6/c1-22-19-28(33)32(29(22)34)27-11-5-4-10-26(27)30(35)38-21-23-9-8-17-31(20-23)16-6-3-7-18-37-25-14-12-24(36-2)13-15-25/h4-5,10-15,22-23H,3,6-9,16-21H2,1-2H3
InChIKeyKNBMANAYUGTMMA-UHFFFAOYSA-N
XLogP4.71
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 57392655) is [1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is COc1ccc(OCCCCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1.
What is the InChIKey of [1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is KNBMANAYUGTMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-22-19-28(33)32(29(22)34)27-11-5-4-10-26(27)30(35)38-21-23-9-8-17-31(20-23)16-6-3-7-18-37-25-14-12-24(36-2)13-15-25/h4-5,10-15,22-23H,3,6-9,16-21H2,1-2H3.
What are the key properties of [1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
[1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 522.64 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 57392655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).