2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione

C30H42N2O7 — CID 162092077

IUPAC2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione
SMILESCOc1ccc(C2CC(=O)CC(=O)N2)cc1OC.COc1ccc(C2CC(O)C(CC(C)C)CN2)cc1OC
InChIInChI=1S/C17H27NO3.C13H15NO4/c1-11(2)7-13-10-18-14(9-15(13)19)12-5-6-16(20-3)17(8-12)21-4;1-17-11-4-3-8(5-12(11)18-2)10-6-9(15)7-13(16)14-10/h5-6,8,11,13-15,18-19H,7,9-10H2,1-4H3;3-5,10H,6-7H2,1-2H3,(H,14,16)
InChIKeyZDTFSMXNFCTRHK-UHFFFAOYSA-N
MW542.67 g/mol
LogP3.99
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione

2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione (PubChem CID 162092077) has the molecular formula C30H42N2O7 and a molecular weight of 542.67 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione
PubChem CID162092077
Molecular FormulaC30H42N2O7
Molecular Weight542.67 g/mol
Exact Mass542.30
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione
SMILESCOc1ccc(C2CC(=O)CC(=O)N2)cc1OC.COc1ccc(C2CC(O)C(CC(C)C)CN2)cc1OC
InChIInChI=1S/C17H27NO3.C13H15NO4/c1-11(2)7-13-10-18-14(9-15(13)19)12-5-6-16(20-3)17(8-12)21-4;1-17-11-4-3-8(5-12(11)18-2)10-6-9(15)7-13(16)14-10/h5-6,8,11,13-15,18-19H,7,9-10H2,1-4H3;3-5,10H,6-7H2,1-2H3,(H,14,16)
InChIKeyZDTFSMXNFCTRHK-UHFFFAOYSA-N
XLogP3.99
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione (CID 162092077) is 2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione is COc1ccc(C2CC(=O)CC(=O)N2)cc1OC.COc1ccc(C2CC(O)C(CC(C)C)CN2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione?
The InChIKey is ZDTFSMXNFCTRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3.C13H15NO4/c1-11(2)7-13-10-18-14(9-15(13)19)12-5-6-16(20-3)17(8-12)21-4;1-17-11-4-3-8(5-12(11)18-2)10-6-9(15)7-13(16)14-10/h5-6,8,11,13-15,18-19H,7,9-10H2,1-4H3;3-5,10H,6-7H2,1-2H3,(H,14,16).
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione?
2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione has a molecular weight of 542.67 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)piperidin-4-ol;6-(3,4-dimethoxyphenyl)piperidine-2,4-dione is sourced from PubChem (CID 162092077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).