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

C29H34N4O4 — CID 123706849

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide (PubChem CID 123706849) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide
• PubChem CID: 123706849
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc3ccccc3n2)C1
• InChI: InChI=1S/C29H34N4O4/c34-28(21-7-9-25-26(17-21)37-16-15-36-25)24(19-32-12-3-4-13-32)31-29(35)22-11-14-33(18-22)27-10-8-20-5-1-2-6-23(20)30-27/h1-2,5-10,17,22,24,28,34H,3-4,11-16,18-19H2,(H,31,35)
• InChIKey: BACMGLKVLYTALX-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide (CID 123706849) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide.

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

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide is O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc3ccccc3n2)C1.

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

The InChIKey is BACMGLKVLYTALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c34-28(21-7-9-25-26(17-21)37-16-15-36-25)24(19-32-12-3-4-13-32)31-29(35)22-11-14-33(18-22)27-10-8-20-5-1-2-6-23(20)30-27/h1-2,5-10,17,22,24,28,34H,3-4,11-16,18-19H2,(H,31,35).

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 123706849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).