3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol

C24H30N2O3 — CID 11696875

IUPAC3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol
SMILESOC1(c2ccc3c(c2)OCO3)CN(Cc2ccccc2)CC1CN1CCCCC1
InChIInChI=1S/C24H30N2O3/c27-24(20-9-10-22-23(13-20)29-18-28-22)17-26(14-19-7-3-1-4-8-19)16-21(24)15-25-11-5-2-6-12-25/h1,3-4,7-10,13,21,27H,2,5-6,11-12,14-18H2
InChIKeyUPCQKGWHIUJGAN-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.22
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol

3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol (PubChem CID 11696875) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol
PubChem CID11696875
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol
SMILESOC1(c2ccc3c(c2)OCO3)CN(Cc2ccccc2)CC1CN1CCCCC1
InChIInChI=1S/C24H30N2O3/c27-24(20-9-10-22-23(13-20)29-18-28-22)17-26(14-19-7-3-1-4-8-19)16-21(24)15-25-11-5-2-6-12-25/h1,3-4,7-10,13,21,27H,2,5-6,11-12,14-18H2
InChIKeyUPCQKGWHIUJGAN-UHFFFAOYSA-N
XLogP3.22
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol (CID 11696875) is 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol is OC1(c2ccc3c(c2)OCO3)CN(Cc2ccccc2)CC1CN1CCCCC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The InChIKey is UPCQKGWHIUJGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c27-24(20-9-10-22-23(13-20)29-18-28-22)17-26(14-19-7-3-1-4-8-19)16-21(24)15-25-11-5-2-6-12-25/h1,3-4,7-10,13,21,27H,2,5-6,11-12,14-18H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol has a molecular weight of 394.52 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 11696875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).