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

C22H26N4O6 — CID 110197062

IUPAC(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2cccnc2)CN1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N4O6/c1-29-8-7-24-21(27)18-12-17(32-16-3-2-6-23-13-16)14-26(18)22(28)25-15-4-5-19-20(11-15)31-10-9-30-19/h2-6,11,13,17-18H,7-10,12,14H2,1H3,(H,24,27)(H,25,28)/t17-,18+/m0/s1
InChIKeyFVBSRWZNUKTBGE-ZWKOTPCHSA-N
MW442.47 g/mol
LogP1.67
Rot. Bonds7

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

(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide (PubChem CID 110197062) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-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-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide
PubChem CID110197062
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2cccnc2)CN1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N4O6/c1-29-8-7-24-21(27)18-12-17(32-16-3-2-6-23-13-16)14-26(18)22(28)25-15-4-5-19-20(11-15)31-10-9-30-19/h2-6,11,13,17-18H,7-10,12,14H2,1H3,(H,24,27)(H,25,28)/t17-,18+/m0/s1
InChIKeyFVBSRWZNUKTBGE-ZWKOTPCHSA-N
XLogP1.67
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide with MolForge

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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-(2-methoxyethyl)-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-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide (CID 110197062) is (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide is COCCNC(=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-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide?
The InChIKey is FVBSRWZNUKTBGE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-29-8-7-24-21(27)18-12-17(32-16-3-2-6-23-13-16)14-26(18)22(28)25-15-4-5-19-20(11-15)31-10-9-30-19/h2-6,11,13,17-18H,7-10,12,14H2,1H3,(H,24,27)(H,25,28)/t17-,18+/m0/s1.
What are the key properties of (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide?
(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide has a molecular weight of 442.47 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 110197062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).