N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide

C25H32N4O4 — CID 118058342

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide (PubChem CID 118058342) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide
• PubChem CID: 118058342
• Molecular Formula: C25H32N4O4
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.24
• IUPAC Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1CCN(c2ccccn2)C1
• InChI: InChI=1S/C25H32N4O4/c30-24(18-6-7-21-22(15-18)33-14-13-32-21)20(17-28-10-3-4-11-28)27-25(31)19-8-12-29(16-19)23-5-1-2-9-26-23/h1-2,5-7,9,15,19-20,24,30H,3-4,8,10-14,16-17H2,(H,27,31)/t19?,20-,24-/m1/s1
• InChIKey: PWSCKCGQKZAMQH-ALRZPZFWSA-N
• XLogP: 1.99
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide?

The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide (CID 118058342) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1CCN(c2ccccn2)C1.

What is the InChIKey of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide?

The InChIKey is PWSCKCGQKZAMQH-ALRZPZFWSA-N. The full InChI is InChI=1S/C25H32N4O4/c30-24(18-6-7-21-22(15-18)33-14-13-32-21)20(17-28-10-3-4-11-28)27-25(31)19-8-12-29(16-19)23-5-1-2-9-26-23/h1-2,5-7,9,15,19-20,24,30H,3-4,8,10-14,16-17H2,(H,27,31)/t19?,20-,24-/m1/s1.

What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide?

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 118058342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).