(2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide

C22H27N3O6 — CID 110198816

IUPAC(2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C22H27N3O6/c1-28-10-9-24-21(26)19-11-17(31-16-5-4-8-23-13-16)14-25(19)22(27)18-7-6-15(29-2)12-20(18)30-3/h4-8,12-13,17,19H,9-11,14H2,1-3H3,(H,24,26)/t17-,19-/m0/s1
InChIKeyGEYPSXHLVHFLFK-HKUYNNGSSA-N
MW429.47 g/mol
LogP1.52
Rot. Bonds9

About (2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide

(2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide (PubChem CID 110198816) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
PubChem CID110198816
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name(2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C22H27N3O6/c1-28-10-9-24-21(26)19-11-17(31-16-5-4-8-23-13-16)14-25(19)22(27)18-7-6-15(29-2)12-20(18)30-3/h4-8,12-13,17,19H,9-11,14H2,1-3H3,(H,24,26)/t17-,19-/m0/s1
InChIKeyGEYPSXHLVHFLFK-HKUYNNGSSA-N
XLogP1.52
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide (CID 110198816) is (2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)c1ccc(OC)cc1OC.
What is the InChIKey of (2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The InChIKey is GEYPSXHLVHFLFK-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-28-10-9-24-21(26)19-11-17(31-16-5-4-8-23-13-16)14-25(19)22(27)18-7-6-15(29-2)12-20(18)30-3/h4-8,12-13,17,19H,9-11,14H2,1-3H3,(H,24,26)/t17-,19-/m0/s1.
What are the key properties of (2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
(2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110198816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).