1-(6-cyclopropyloxy-3-pyridinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C28H36N4O5 — CID 123868072

About 1-(6-cyclopropyloxy-3-pyridinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

1-(6-cyclopropyloxy-3-pyridinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 123868072) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-(6-cyclopropyloxy-3-pyridinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(6-cyclopropyloxy-3-pyridinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 123868072
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: 1-(6-cyclopropyloxy-3-pyridinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc(OC3CC3)nc2)C1
• InChI: InChI=1S/C28H36N4O5/c33-27(19-3-7-24-25(15-19)36-14-13-35-24)23(18-31-10-1-2-11-31)30-28(34)20-9-12-32(17-20)21-4-8-26(29-16-21)37-22-5-6-22/h3-4,7-8,15-16,20,22-23,27,33H,1-2,5-6,9-14,17-18H2,(H,30,34)
• InChIKey: KAULJUUBYZMQDG-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 96.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(6-cyclopropyloxy-3-pyridinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 123868072) is 1-(6-cyclopropyloxy-3-pyridinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for 1-(6-cyclopropyloxy-3-pyridinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc(OC3CC3)nc2)C1.

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

The InChIKey is KAULJUUBYZMQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c33-27(19-3-7-24-25(15-19)36-14-13-35-24)23(18-31-10-1-2-11-31)30-28(34)20-9-12-32(17-20)21-4-8-26(29-16-21)37-22-5-6-22/h3-4,7-8,15-16,20,22-23,27,33H,1-2,5-6,9-14,17-18H2,(H,30,34).

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

1-(6-cyclopropyloxy-3-pyridinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-cyclopropyloxy-3-pyridinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 123868072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).