2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate

C21H28N4O5 — CID 46473108

IUPAC2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccnc(N3CCOCC3)c2)c1C
InChIInChI=1S/C21H28N4O5/c1-14-18(21(27)30-11-10-28-3)15(2)24-19(14)20(26)23-13-16-4-5-22-17(12-16)25-6-8-29-9-7-25/h4-5,12,24H,6-11,13H2,1-3H3,(H,23,26)
InChIKeyOHCZECPZTLKIJV-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.60
Rot. Bonds8

About 2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate

2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 46473108) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID46473108
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccnc(N3CCOCC3)c2)c1C
InChIInChI=1S/C21H28N4O5/c1-14-18(21(27)30-11-10-28-3)15(2)24-19(14)20(26)23-13-16-4-5-22-17(12-16)25-6-8-29-9-7-25/h4-5,12,24H,6-11,13H2,1-3H3,(H,23,26)
InChIKeyOHCZECPZTLKIJV-UHFFFAOYSA-N
XLogP1.60
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]benzamide
CID 32585579
2-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
CID 32585275
N-[(2-morpholin-4-yl-4-pyridinyl)methyl]butanamide
CID 32585359
(2S)-2-methylsulfonyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
CID 94068233
2-(2-methylphenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]acetamide
CID 32586117
3-fluoro-4-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]benzamide
CID 32586803
1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea
CID 95134145
2-amino-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]benzamide;dihydrochloride
CID 119946489
3-amino-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]benzamide;dihydrochloride
CID 119846311
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-propan-2-ylurea
CID 36506612
5,7-dimethyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 32585817
2-(2-aminoethyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 120641687

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate (CID 46473108) is 2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccnc(N3CCOCC3)c2)c1C.
What is the InChIKey of 2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is OHCZECPZTLKIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-14-18(21(27)30-11-10-28-3)15(2)24-19(14)20(26)23-13-16-4-5-22-17(12-16)25-6-8-29-9-7-25/h4-5,12,24H,6-11,13H2,1-3H3,(H,23,26).
What are the key properties of 2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46473108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).