CID 123687617

C24H28N3O4+ — CID 123687617

IUPAC—
SMILES[H]/N=C(\N)c1cc(C2COC2)c(-c2cnc(OCC(C)(C)C(=O)OC)cc2C=C)cc1[CH2+]
InChIInChI=1S/C24H28N3O4/c1-6-15-8-21(31-13-24(3,4)23(28)29-5)27-10-20(15)19-7-14(2)17(22(25)26)9-18(19)16-11-30-12-16/h6-10,16H,1-2,11-13H2,3-5H3,(H3,25,26)/q+1
InChIKeyUMHPOFWGXXUKMZ-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.55
Rot. Bonds8

About CID 123687617

CID 123687617 (PubChem CID 123687617) has the molecular formula C24H28N3O4+ and a molecular weight of 422.51 g/mol.

Molecular Properties

Compound NameCID 123687617
PubChem CID123687617
Molecular FormulaC24H28N3O4+
Molecular Weight422.51 g/mol
Exact Mass422.21
IUPAC Name—
SMILES[H]/N=C(\N)c1cc(C2COC2)c(-c2cnc(OCC(C)(C)C(=O)OC)cc2C=C)cc1[CH2+]
InChIInChI=1S/C24H28N3O4/c1-6-15-8-21(31-13-24(3,4)23(28)29-5)27-10-20(15)19-7-14(2)17(22(25)26)9-18(19)16-11-30-12-16/h6-10,16H,1-2,11-13H2,3-5H3,(H3,25,26)/q+1
InChIKeyUMHPOFWGXXUKMZ-UHFFFAOYSA-N
XLogP3.55
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[6-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-methylpropanoic acid
CID 90644297
3-[6-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]-3-pyridinyl]butanoic acid
CID 90644300
N'-{[2-(2,3,5-trimethylphenoxy)acetyl]oxy}pyridine-4-carboximidamide
CID 9776910
US11045457, Example 168
CID 146401871
US11045457, Example 171
CID 146402337
3-[[5-(4-Aminophenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 57390186
N'-{[2-(2,3,5-trimethylphenoxy)acetyl]oxy}pyridine-3-carboximidamide
CID 9665726
US9872852, Example 223
CID 117941591
Methyl 3-(2-(((2-(1,1-dimethylethyl)-2'-fluoro-5'-(methyloxy)-1,1'-biphenyl-4-yl)methyl)oxy)-4-pyridinyl)propanoate
CID 57706116
Methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 67973350
Methyl 3-{[5-(4-cyano-3-fluorophenyl)-4-methylpyridin-2-yl]oxy}-2,2-dimethylpropanoate
CID 67973490
Methyl 3-[[5-(4-carbamimidoylphenyl)-3-fluoro-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 68053985

Frequently Asked Questions

What is the IUPAC name of CID 123687617?
The IUPAC name of CID 123687617 (CID 123687617) is not available.
What is the SMILES notation for CID 123687617?
The canonical SMILES for CID 123687617 is [H]/N=C(\N)c1cc(C2COC2)c(-c2cnc(OCC(C)(C)C(=O)OC)cc2C=C)cc1[CH2+].
What is the InChIKey of CID 123687617?
The InChIKey is UMHPOFWGXXUKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N3O4/c1-6-15-8-21(31-13-24(3,4)23(28)29-5)27-10-20(15)19-7-14(2)17(22(25)26)9-18(19)16-11-30-12-16/h6-10,16H,1-2,11-13H2,3-5H3,(H3,25,26)/q+1.
What are the key properties of CID 123687617?
CID 123687617 has a molecular weight of 422.51 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123687617 is sourced from PubChem (CID 123687617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).