1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

C25H28N2O6 — CID 3236264

IUPAC1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)NCC3CCCO3)CCC(=O)N2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H28N2O6/c1-30-18-7-4-16(5-8-18)24-20(25(29)26-14-19-3-2-12-31-19)9-11-23(28)27(24)17-6-10-21-22(13-17)33-15-32-21/h4-8,10,13,19-20,24H,2-3,9,11-12,14-15H2,1H3,(H,26,29)
InChIKeyOLCUETBBKUZITO-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.20
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 3236264) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
PubChem CID3236264
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)NCC3CCCO3)CCC(=O)N2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H28N2O6/c1-30-18-7-4-16(5-8-18)24-20(25(29)26-14-19-3-2-12-31-19)9-11-23(28)27(24)17-6-10-21-22(13-17)33-15-32-21/h4-8,10,13,19-20,24H,2-3,9,11-12,14-15H2,1H3,(H,26,29)
InChIKeyOLCUETBBKUZITO-UHFFFAOYSA-N
XLogP3.20
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide (CID 3236264) is 1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide is COc1ccc(C2C(C(=O)NCC3CCCO3)CCC(=O)N2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is OLCUETBBKUZITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-30-18-7-4-16(5-8-18)24-20(25(29)26-14-19-3-2-12-31-19)9-11-23(28)27(24)17-6-10-21-22(13-17)33-15-32-21/h4-8,10,13,19-20,24H,2-3,9,11-12,14-15H2,1H3,(H,26,29).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 3236264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).