[2-[3-[[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinolin-6-yl]methyl 1-quinolin-2-ylpyrrolidine-3-carboxylate

C44H48N6O6 — CID 144840016

About [2-[3-[[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinolin-6-yl]methyl 1-quinolin-2-ylpyrrolidine-3-carboxylate

[2-[3-[[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinolin-6-yl]methyl 1-quinolin-2-ylpyrrolidine-3-carboxylate (PubChem CID 144840016) has the molecular formula C44H48N6O6 and a molecular weight of 756.90 g/mol. Its IUPAC name is [2-[3-[[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinolin-6-yl]methyl 1-quinolin-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[3-[[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinolin-6-yl]methyl 1-quinolin-2-ylpyrrolidine-3-carboxylate
• PubChem CID: 144840016
• Molecular Formula: C44H48N6O6
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.36
• IUPAC Name: [2-[3-[[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinolin-6-yl]methyl 1-quinolin-2-ylpyrrolidine-3-carboxylate
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc3cc(COC(=O)C4CCN(c5ccc6ccccc6n5)C4)ccc3n2)C1
• InChI: InChI=1S/C44H48N6O6/c51-42(32-8-12-38-39(24-32)55-22-21-54-38)37(27-48-17-3-4-18-48)47-43(52)33-15-19-49(25-33)41-14-10-31-23-29(7-11-36(31)46-41)28-56-44(53)34-16-20-50(26-34)40-13-9-30-5-1-2-6-35(30)45-40/h1-2,5-14,23-24,33-34,37,42,51H,3-4,15-22,25-28H2,(H,47,52)/t33?,34?,37-,42-/m1/s1
• InChIKey: TWIAJABOHMZKFP-PFSYVFBHSA-N
• XLogP: 5.26
• TPSA: 129.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.90
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [2-[3-[[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinolin-6-yl]methyl 1-quinolin-2-ylpyrrolidine-3-carboxylate (CID 144840016) is [2-[3-[[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinolin-6-yl]methyl 1-quinolin-2-ylpyrrolidine-3-carboxylate.

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

The canonical SMILES for [2-[3-[[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinolin-6-yl]methyl 1-quinolin-2-ylpyrrolidine-3-carboxylate is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc3cc(COC(=O)C4CCN(c5ccc6ccccc6n5)C4)ccc3n2)C1.

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

The InChIKey is TWIAJABOHMZKFP-PFSYVFBHSA-N. The full InChI is InChI=1S/C44H48N6O6/c51-42(32-8-12-38-39(24-32)55-22-21-54-38)37(27-48-17-3-4-18-48)47-43(52)33-15-19-49(25-33)41-14-10-31-23-29(7-11-36(31)46-41)28-56-44(53)34-16-20-50(26-34)40-13-9-30-5-1-2-6-35(30)45-40/h1-2,5-14,23-24,33-34,37,42,51H,3-4,15-22,25-28H2,(H,47,52)/t33?,34?,37-,42-/m1/s1.

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

[2-[3-[[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinolin-6-yl]methyl 1-quinolin-2-ylpyrrolidine-3-carboxylate has a molecular weight of 756.90 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinolin-6-yl]methyl 1-quinolin-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 144840016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).