(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide

C20H22N4O5 — CID 110197032

IUPAC(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide
SMILESCNC(=O)[C@H]1C[C@H](Oc2cccnc2)CN1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N4O5/c1-21-19(25)16-10-15(29-14-3-2-6-22-11-14)12-24(16)20(26)23-13-4-5-17-18(9-13)28-8-7-27-17/h2-6,9,11,15-16H,7-8,10,12H2,1H3,(H,21,25)(H,23,26)/t15-,16+/m0/s1
InChIKeyGMPFXDRVFFHWBG-JKSUJKDBSA-N
MW398.42 g/mol
LogP1.65
Rot. Bonds4

About (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide

(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide (PubChem CID 110197032) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide
PubChem CID110197032
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide
SMILESCNC(=O)[C@H]1C[C@H](Oc2cccnc2)CN1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N4O5/c1-21-19(25)16-10-15(29-14-3-2-6-22-11-14)12-24(16)20(26)23-13-4-5-17-18(9-13)28-8-7-27-17/h2-6,9,11,15-16H,7-8,10,12H2,1H3,(H,21,25)(H,23,26)/t15-,16+/m0/s1
InChIKeyGMPFXDRVFFHWBG-JKSUJKDBSA-N
XLogP1.65
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide (CID 110197032) is (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide is CNC(=O)[C@H]1C[C@H](Oc2cccnc2)CN1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide?
The InChIKey is GMPFXDRVFFHWBG-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-21-19(25)16-10-15(29-14-3-2-6-22-11-14)12-24(16)20(26)23-13-4-5-17-18(9-13)28-8-7-27-17/h2-6,9,11,15-16H,7-8,10,12H2,1H3,(H,21,25)(H,23,26)/t15-,16+/m0/s1.
What are the key properties of (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide?
(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide has a molecular weight of 398.42 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 110197032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).