4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide

C26H27N3O5 — CID 164613968

IUPAC4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@@H]2CCN(C(c3ccncc3)c3cc4c(cc3O)OCO4)C2)cc1
InChIInChI=1S/C26H27N3O5/c1-2-32-20-5-3-18(4-6-20)26(31)28-19-9-12-29(15-19)25(17-7-10-27-11-8-17)21-13-23-24(14-22(21)30)34-16-33-23/h3-8,10-11,13-14,19,25,30H,2,9,12,15-16H2,1H3,(H,28,31)/t19-,25?/m1/s1
InChIKeyXQUGXNSBAQCTKW-OEPVSBQMSA-N
MW461.52 g/mol
LogP3.51
Rot. Bonds7

About 4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide

4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide (PubChem CID 164613968) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
PubChem CID164613968
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@@H]2CCN(C(c3ccncc3)c3cc4c(cc3O)OCO4)C2)cc1
InChIInChI=1S/C26H27N3O5/c1-2-32-20-5-3-18(4-6-20)26(31)28-19-9-12-29(15-19)25(17-7-10-27-11-8-17)21-13-23-24(14-22(21)30)34-16-33-23/h3-8,10-11,13-14,19,25,30H,2,9,12,15-16H2,1H3,(H,28,31)/t19-,25?/m1/s1
InChIKeyXQUGXNSBAQCTKW-OEPVSBQMSA-N
XLogP3.51
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide (CID 164613968) is 4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide is CCOc1ccc(C(=O)N[C@@H]2CCN(C(c3ccncc3)c3cc4c(cc3O)OCO4)C2)cc1.
What is the InChIKey of 4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide?
The InChIKey is XQUGXNSBAQCTKW-OEPVSBQMSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-2-32-20-5-3-18(4-6-20)26(31)28-19-9-12-29(15-19)25(17-7-10-27-11-8-17)21-13-23-24(14-22(21)30)34-16-33-23/h3-8,10-11,13-14,19,25,30H,2,9,12,15-16H2,1H3,(H,28,31)/t19-,25?/m1/s1.
What are the key properties of 4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide?
4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide has a molecular weight of 461.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 164613968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).