(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide

C29H34N4O4 — CID 122555732

About (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-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-7-ylpyrrolidine-3-carboxamide (PubChem CID 122555732) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide
• PubChem CID: 122555732
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2ccc3cccnc3c2)C1
• InChI: InChI=1S/C29H34N4O4/c34-28(21-6-8-26-27(16-21)37-15-14-36-26)25(19-32-11-1-2-12-32)31-29(35)22-9-13-33(18-22)23-7-5-20-4-3-10-30-24(20)17-23/h3-8,10,16-17,22,25,28,34H,1-2,9,11-15,18-19H2,(H,31,35)/t22-,25-,28-/m1/s1
• InChIKey: GUWVFVPAHAXCPP-WSOLHVCVSA-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 (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide (CID 122555732) is (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2ccc3cccnc3c2)C1.

What is the InChIKey of (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide?

The InChIKey is GUWVFVPAHAXCPP-WSOLHVCVSA-N. The full InChI is InChI=1S/C29H34N4O4/c34-28(21-6-8-26-27(16-21)37-15-14-36-26)25(19-32-11-1-2-12-32)31-29(35)22-9-13-33(18-22)23-7-5-20-4-3-10-30-24(20)17-23/h3-8,10,16-17,22,25,28,34H,1-2,9,11-15,18-19H2,(H,31,35)/t22-,25-,28-/m1/s1.

What are the key properties of (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-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-7-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 (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 122555732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).