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

C23H28N2O4 — CID 11553006

IUPAC3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(morpholin-4-ylmethyl)pyrrolidin-3-ol
SMILESOC1(c2ccc3c(c2)OCO3)CN(Cc2ccccc2)CC1CN1CCOCC1
InChIInChI=1S/C23H28N2O4/c26-23(19-6-7-21-22(12-19)29-17-28-21)16-25(13-18-4-2-1-3-5-18)15-20(23)14-24-8-10-27-11-9-24/h1-7,12,20,26H,8-11,13-17H2
InChIKeyANZUYOLKAFWFND-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.07
Rot. Bonds5

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

3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(morpholin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 11553006) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(morpholin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(morpholin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID11553006
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(morpholin-4-ylmethyl)pyrrolidin-3-ol
SMILESOC1(c2ccc3c(c2)OCO3)CN(Cc2ccccc2)CC1CN1CCOCC1
InChIInChI=1S/C23H28N2O4/c26-23(19-6-7-21-22(12-19)29-17-28-21)16-25(13-18-4-2-1-3-5-18)15-20(23)14-24-8-10-27-11-9-24/h1-7,12,20,26H,8-11,13-17H2
InChIKeyANZUYOLKAFWFND-UHFFFAOYSA-N
XLogP2.07
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(morpholin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(morpholin-4-ylmethyl)pyrrolidin-3-ol (CID 11553006) is 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(morpholin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(morpholin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(morpholin-4-ylmethyl)pyrrolidin-3-ol is OC1(c2ccc3c(c2)OCO3)CN(Cc2ccccc2)CC1CN1CCOCC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(morpholin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is ANZUYOLKAFWFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c26-23(19-6-7-21-22(12-19)29-17-28-21)16-25(13-18-4-2-1-3-5-18)15-20(23)14-24-8-10-27-11-9-24/h1-7,12,20,26H,8-11,13-17H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(morpholin-4-ylmethyl)pyrrolidin-3-ol?
3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(morpholin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 396.49 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-benzyl-4-(morpholin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 11553006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).