4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid

C21H26N2O5 — CID 166277084

IUPAC4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(C2=CCN(C(=O)C(=O)NCC3CCC(C(=O)O)CC3)C2)c1
InChIInChI=1S/C21H26N2O5/c1-28-18-4-2-3-16(11-18)17-9-10-23(13-17)20(25)19(24)22-12-14-5-7-15(8-6-14)21(26)27/h2-4,9,11,14-15H,5-8,10,12-13H2,1H3,(H,22,24)(H,26,27)
InChIKeyHBVPPXWNCSUBJE-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.93
Rot. Bonds5

About 4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 166277084) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID166277084
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(C2=CCN(C(=O)C(=O)NCC3CCC(C(=O)O)CC3)C2)c1
InChIInChI=1S/C21H26N2O5/c1-28-18-4-2-3-16(11-18)17-9-10-23(13-17)20(25)19(24)22-12-14-5-7-15(8-6-14)21(26)27/h2-4,9,11,14-15H,5-8,10,12-13H2,1H3,(H,22,24)(H,26,27)
InChIKeyHBVPPXWNCSUBJE-UHFFFAOYSA-N
XLogP1.93
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone
CID 127781318
(4-chloro-1-ethylpyrrol-2-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone
CID 166254361
4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118161020
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809214
2-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide
CID 71935444
3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide
CID 94821491
1-[2-(3-methoxyphenoxy)propylcarbamoyl]piperidine-4-carboxylic acid
CID 122004010
4-[3-(3-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229032
1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carboxylic acid
CID 138480085
4-hydroxy-4-[(3-methoxyphenoxy)methyl]cyclohexane-1-carboxylic acid
CID 106497082
N-[(1-acetylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 110736146
1-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]piperidine-4-carboxylic acid
CID 56771437

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 166277084) is 4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cccc(C2=CCN(C(=O)C(=O)NCC3CCC(C(=O)O)CC3)C2)c1.
What is the InChIKey of 4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HBVPPXWNCSUBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-28-18-4-2-3-16(11-18)17-9-10-23(13-17)20(25)19(24)22-12-14-5-7-15(8-6-14)21(26)27/h2-4,9,11,14-15H,5-8,10,12-13H2,1H3,(H,22,24)(H,26,27).
What are the key properties of 4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166277084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).