1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one

C26H30N2O7 — CID 15998371

IUPAC1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
SMILESCOc1cc(C2C(C(=O)N3CCCC3)CCC(=O)N2c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C26H30N2O7/c1-31-21-12-16(13-22(32-2)25(21)33-3)24-18(26(30)27-10-4-5-11-27)7-9-23(29)28(24)17-6-8-19-20(14-17)35-15-34-19/h6,8,12-14,18,24H,4-5,7,9-11,15H2,1-3H3
InChIKeyQKZGWEFZDPJQEN-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.55
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one

1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one (PubChem CID 15998371) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
PubChem CID15998371
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
SMILESCOc1cc(C2C(C(=O)N3CCCC3)CCC(=O)N2c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C26H30N2O7/c1-31-21-12-16(13-22(32-2)25(21)33-3)24-18(26(30)27-10-4-5-11-27)7-9-23(29)28(24)17-6-8-19-20(14-17)35-15-34-19/h6,8,12-14,18,24H,4-5,7,9-11,15H2,1-3H3
InChIKeyQKZGWEFZDPJQEN-UHFFFAOYSA-N
XLogP3.55
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one (CID 15998371) is 1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one is COc1cc(C2C(C(=O)N3CCCC3)CCC(=O)N2c2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one?
The InChIKey is QKZGWEFZDPJQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-31-21-12-16(13-22(32-2)25(21)33-3)24-18(26(30)27-10-4-5-11-27)7-9-23(29)28(24)17-6-8-19-20(14-17)35-15-34-19/h6,8,12-14,18,24H,4-5,7,9-11,15H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one?
1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one has a molecular weight of 482.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one is sourced from PubChem (CID 15998371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).