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

C25H32N4O4 — CID 118058352

IUPAC(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2ccccn2)C1
InChIInChI=1S/C25H32N4O4/c30-24(18-6-7-21-22(15-18)33-14-13-32-21)20(17-28-10-3-4-11-28)27-25(31)19-8-12-29(16-19)23-5-1-2-9-26-23/h1-2,5-7,9,15,19-20,24,30H,3-4,8,10-14,16-17H2,(H,27,31)/t19-,20-,24-/m1/s1
InChIKeyPWSCKCGQKZAMQH-YOSAUDMPSA-N
MW452.56 g/mol
LogP1.99
Rot. Bonds7

About (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-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-pyridin-2-ylpyrrolidine-3-carboxamide (PubChem CID 118058352) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 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-pyridin-2-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-pyridin-2-ylpyrrolidine-3-carboxamide
PubChem CID118058352
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2ccccn2)C1
InChIInChI=1S/C25H32N4O4/c30-24(18-6-7-21-22(15-18)33-14-13-32-21)20(17-28-10-3-4-11-28)27-25(31)19-8-12-29(16-19)23-5-1-2-9-26-23/h1-2,5-7,9,15,19-20,24,30H,3-4,8,10-14,16-17H2,(H,27,31)/t19-,20-,24-/m1/s1
InChIKeyPWSCKCGQKZAMQH-YOSAUDMPSA-N
XLogP1.99
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide with MolForge

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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-pyridin-2-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-pyridin-2-ylpyrrolidine-3-carboxamide (CID 118058352) is (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-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-pyridin-2-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-pyridin-2-ylpyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2ccccn2)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-pyridin-2-ylpyrrolidine-3-carboxamide?
The InChIKey is PWSCKCGQKZAMQH-YOSAUDMPSA-N. The full InChI is InChI=1S/C25H32N4O4/c30-24(18-6-7-21-22(15-18)33-14-13-32-21)20(17-28-10-3-4-11-28)27-25(31)19-8-12-29(16-19)23-5-1-2-9-26-23/h1-2,5-7,9,15,19-20,24,30H,3-4,8,10-14,16-17H2,(H,27,31)/t19-,20-,24-/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-pyridin-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-pyridin-2-ylpyrrolidine-3-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 1.99, 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-pyridin-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 118058352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).