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

C101H116N14O14 — CID 158667026

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

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;1-quinolin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 158667026) has the molecular formula C101H116N14O14 and a molecular weight of 1750.12 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-quinolin-2-ylpyrrolidine-3-carboxamide;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;1-quinolin-2-ylpyrrolidine-3-carboxylic acid.

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-quinolin-2-ylpyrrolidine-3-carboxamide;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;1-quinolin-2-ylpyrrolidine-3-carboxylic acid
• PubChem CID: 158667026
• Molecular Formula: C101H116N14O14
• Molecular Weight: 1750.12 g/mol
• Exact Mass: 1748.88
• IUPAC Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;1-quinolin-2-ylpyrrolidine-3-carboxylic acid
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc3ccccc3n2)C1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2ccc3ccccc3n2)C1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@H]1CCN(c2ccc3ccccc3n2)C1.O=C(O)C1CCN(c2ccc3ccccc3n2)C1
• InChI: InChI=1S/3C29H34N4O4.C14H14N2O2/c3*34-28(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;17-14(18)11-7-8-16(9-11)13-6-5-10-3-1-2-4-12(10)15-13/h3*1-2,5-10,17,22,24,28,34H,3-4,11-16,18-19H2,(H,31,35);1-6,11H,7-9H2,(H,17,18)/t22?,24-,28-;22-,24+,28+;22-,24-,28-;/m101./s1
• InChIKey: IDMGCWMXDNVZGN-CXKFSEMFSA-N
• XLogP: 11.59
• TPSA: 314.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1750.12
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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-quinolin-2-ylpyrrolidine-3-carboxamide;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;1-quinolin-2-ylpyrrolidine-3-carboxylic acid?

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-quinolin-2-ylpyrrolidine-3-carboxamide;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;1-quinolin-2-ylpyrrolidine-3-carboxylic acid (CID 158667026) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;1-quinolin-2-ylpyrrolidine-3-carboxylic acid.

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-quinolin-2-ylpyrrolidine-3-carboxamide;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;1-quinolin-2-ylpyrrolidine-3-carboxylic acid?

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-quinolin-2-ylpyrrolidine-3-carboxamide;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;1-quinolin-2-ylpyrrolidine-3-carboxylic acid is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc3ccccc3n2)C1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2ccc3ccccc3n2)C1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@H]1CCN(c2ccc3ccccc3n2)C1.O=C(O)C1CCN(c2ccc3ccccc3n2)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-quinolin-2-ylpyrrolidine-3-carboxamide;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;1-quinolin-2-ylpyrrolidine-3-carboxylic acid?

The InChIKey is IDMGCWMXDNVZGN-CXKFSEMFSA-N. The full InChI is InChI=1S/3C29H34N4O4.C14H14N2O2/c3*34-28(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;17-14(18)11-7-8-16(9-11)13-6-5-10-3-1-2-4-12(10)15-13/h3*1-2,5-10,17,22,24,28,34H,3-4,11-16,18-19H2,(H,31,35);1-6,11H,7-9H2,(H,17,18)/t22?,24-,28-;22-,24+,28+;22-,24-,28-;/m101./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-quinolin-2-ylpyrrolidine-3-carboxamide;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;1-quinolin-2-ylpyrrolidine-3-carboxylic acid?

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;1-quinolin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 1750.12 g/mol, XLogP of 11.59, 23 rotatable bonds, 7 hydrogen bond donors, and 24 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-quinolin-2-ylpyrrolidine-3-carboxamide;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;1-quinolin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 158667026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).