3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid

C21H26N2O4 — CID 170887151

IUPAC3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid
SMILESCc1c(C(=O)CC(=O)O)cc(-c2ccccc2)n1CCCN1CCOCC1
InChIInChI=1S/C21H26N2O4/c1-16-18(20(24)15-21(25)26)14-19(17-6-3-2-4-7-17)23(16)9-5-8-22-10-12-27-13-11-22/h2-4,6-7,14H,5,8-13,15H2,1H3,(H,25,26)
InChIKeyHJPZDRBFGMNFKN-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.84
Rot. Bonds8

About 3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid

3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid (PubChem CID 170887151) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid
PubChem CID170887151
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid
SMILESCc1c(C(=O)CC(=O)O)cc(-c2ccccc2)n1CCCN1CCOCC1
InChIInChI=1S/C21H26N2O4/c1-16-18(20(24)15-21(25)26)14-19(17-6-3-2-4-7-17)23(16)9-5-8-22-10-12-27-13-11-22/h2-4,6-7,14H,5,8-13,15H2,1H3,(H,25,26)
InChIKeyHJPZDRBFGMNFKN-UHFFFAOYSA-N
XLogP2.84
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(3-cyanophenyl)-2-methyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide
CID 5221186
2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid
CID 170861240
5-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-3-carboxamide
CID 3861344
1-[(2-methylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108897158
4-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide
CID 118654790
3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107111875
N-(3-morpholin-4-ylpropyl)-4-oxo-4-phenylbutanamide
CID 6734075
2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid
CID 2736901
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
CID 3853401
N-(4-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine
CID 7614915
N-[(3-methylphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;oxalic acid
CID 17053091
5-(4-chlorophenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-1-phenylpyrrole-3-carboxamide
CID 7306840

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid (CID 170887151) is 3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid is Cc1c(C(=O)CC(=O)O)cc(-c2ccccc2)n1CCCN1CCOCC1.
What is the InChIKey of 3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid?
The InChIKey is HJPZDRBFGMNFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-16-18(20(24)15-21(25)26)14-19(17-6-3-2-4-7-17)23(16)9-5-8-22-10-12-27-13-11-22/h2-4,6-7,14H,5,8-13,15H2,1H3,(H,25,26).
What are the key properties of 3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid?
3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid has a molecular weight of 370.45 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid is sourced from PubChem (CID 170887151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).