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

C24H23N3O4 — CID 164608793

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

N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide (PubChem CID 164608793) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
• PubChem CID: 164608793
• Molecular Formula: C24H23N3O4
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.17
• IUPAC Name: N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
• SMILES: O=C(N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)c1ccccc1
• InChI: InChI=1S/C24H23N3O4/c28-20-13-22-21(30-15-31-22)12-19(20)23(16-6-9-25-10-7-16)27-11-8-18(14-27)26-24(29)17-4-2-1-3-5-17/h1-7,9-10,12-13,18,23,28H,8,11,14-15H2,(H,26,29)/t18-,23?/m1/s1
• InChIKey: KPJPWONRDUJJFO-FKSKYRLFSA-N
• XLogP: 3.11
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide?

The IUPAC name of N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide (CID 164608793) is N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide.

What is the SMILES notation for N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide?

The canonical SMILES for N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide is O=C(N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)c1ccccc1.

What is the InChIKey of N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide?

The InChIKey is KPJPWONRDUJJFO-FKSKYRLFSA-N. The full InChI is InChI=1S/C24H23N3O4/c28-20-13-22-21(30-15-31-22)12-19(20)23(16-6-9-25-10-7-16)27-11-8-18(14-27)26-24(29)17-4-2-1-3-5-17/h1-7,9-10,12-13,18,23,28H,8,11,14-15H2,(H,26,29)/t18-,23?/m1/s1.

What are the key properties of N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide?

N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide has a molecular weight of 417.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 164608793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).