2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate

C22H29N3O5 — CID 55900285

IUPAC2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2cccnc2)CC2CCCO2)c1C
InChIInChI=1S/C22H29N3O5/c1-15-19(22(27)30-11-10-28-3)16(2)24-20(15)21(26)25(14-18-7-5-9-29-18)13-17-6-4-8-23-12-17/h4,6,8,12,18,24H,5,7,9-11,13-14H2,1-3H3
InChIKeyWFUGHMXXRAJYOD-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.65
Rot. Bonds9

About 2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate

2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 55900285) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID55900285
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2cccnc2)CC2CCCO2)c1C
InChIInChI=1S/C22H29N3O5/c1-15-19(22(27)30-11-10-28-3)16(2)24-20(15)21(26)25(14-18-7-5-9-29-18)13-17-6-4-8-23-12-17/h4,6,8,12,18,24H,5,7,9-11,13-14H2,1-3H3
InChIKeyWFUGHMXXRAJYOD-UHFFFAOYSA-N
XLogP2.65
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
5-(methoxymethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 87028392
2-fluoro-6-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 99582902
3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55900018
methyl 4-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 95281906
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 86824576
N-(oxolan-2-ylmethyl)-3-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 55899400
1-tert-butyl-N-(oxolan-2-ylmethyl)-5-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 55900542
4-(2-methylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55899509
6-(2,5-dimethylfuran-3-yl)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 95351429
ethyl 4-[[(2,6-difluorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581999
ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673809

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate (CID 55900285) is 2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2cccnc2)CC2CCCO2)c1C.
What is the InChIKey of 2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is WFUGHMXXRAJYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-15-19(22(27)30-11-10-28-3)16(2)24-20(15)21(26)25(14-18-7-5-9-29-18)13-17-6-4-8-23-12-17/h4,6,8,12,18,24H,5,7,9-11,13-14H2,1-3H3.
What are the key properties of 2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate?
2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55900285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).