4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid

C23H31N3O6 — CID 121444091

IUPAC4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid
SMILESCCOCCOCC(=O)NC1CCC(Oc2cccc3nc(C)c(C(=O)O)c(N)c23)CC1
InChIInChI=1S/C23H31N3O6/c1-3-30-11-12-31-13-19(27)26-15-7-9-16(10-8-15)32-18-6-4-5-17-21(18)22(24)20(23(28)29)14(2)25-17/h4-6,15-16H,3,7-13H2,1-2H3,(H2,24,25)(H,26,27)(H,28,29)
InChIKeyVSKFAYZAGAFJTE-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.68
Rot. Bonds10

About 4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid

4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid (PubChem CID 121444091) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid
PubChem CID121444091
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid
SMILESCCOCCOCC(=O)NC1CCC(Oc2cccc3nc(C)c(C(=O)O)c(N)c23)CC1
InChIInChI=1S/C23H31N3O6/c1-3-30-11-12-31-13-19(27)26-15-7-9-16(10-8-15)32-18-6-4-5-17-21(18)22(24)20(23(28)29)14(2)25-17/h4-6,15-16H,3,7-13H2,1-2H3,(H2,24,25)(H,26,27)(H,28,29)
InChIKeyVSKFAYZAGAFJTE-UHFFFAOYSA-N
XLogP2.68
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[4-[(2-aminoacetyl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid
CID 121328194
N-[4-(4-amino-3-ethyl-2-methylquinolin-5-yl)oxycyclohexyl]-2-ethoxyacetamide;carbon dioxide
CID 158985133
N-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]-2-propoxyacetamide
CID 121442417
4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid
CID 121318950
N-[4-(4-amino-2-ethylquinolin-5-yl)oxycyclohexyl]-2-ethoxyacetamide
CID 121442434
4-amino-5-[3-(cyclopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid
CID 66747375
N-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]-2-(cyclobutylmethoxy)acetamide
CID 121442437
4-amino-5-[2-(cyclopropanecarbonylamino)-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
CID 90070133
N-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]-2-bromoacetamide
CID 121442457
2-amino-N-cyclohexylacetamide;4-amino-5-hydroxy-2-methylquinoline-3-carboxylic acid
CID 145077856
4-amino-5-methoxy-2-methylquinoline-3-carboxylic acid
CID 54588453
4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid
CID 66746553

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid (CID 121444091) is 4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid is CCOCCOCC(=O)NC1CCC(Oc2cccc3nc(C)c(C(=O)O)c(N)c23)CC1.
What is the InChIKey of 4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid?
The InChIKey is VSKFAYZAGAFJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-3-30-11-12-31-13-19(27)26-15-7-9-16(10-8-15)32-18-6-4-5-17-21(18)22(24)20(23(28)29)14(2)25-17/h4-6,15-16H,3,7-13H2,1-2H3,(H2,24,25)(H,26,27)(H,28,29).
What are the key properties of 4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid?
4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[[2-(2-ethoxyethoxy)acetyl]amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 121444091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).