4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid

C25H29N3O6 — CID 90070163

IUPAC4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
SMILESCCOc1cc(OC)cc(C(=O)NC(C)(C)COc2cccc3nc(C)c(C(=O)O)c(N)c23)c1
InChIInChI=1S/C25H29N3O6/c1-6-33-17-11-15(10-16(12-17)32-5)23(29)28-25(3,4)13-34-19-9-7-8-18-21(19)22(26)20(24(30)31)14(2)27-18/h7-12H,6,13H2,1-5H3,(H2,26,27)(H,28,29)(H,30,31)
InChIKeyOCMRQVNEJSWSAT-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.82
Rot. Bonds9

About 4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid

4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid (PubChem CID 90070163) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
PubChem CID90070163
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
SMILESCCOc1cc(OC)cc(C(=O)NC(C)(C)COc2cccc3nc(C)c(C(=O)O)c(N)c23)c1
InChIInChI=1S/C25H29N3O6/c1-6-33-17-11-15(10-16(12-17)32-5)23(29)28-25(3,4)13-34-19-9-7-8-18-21(19)22(26)20(24(30)31)14(2)27-18/h7-12H,6,13H2,1-5H3,(H2,26,27)(H,28,29)(H,30,31)
InChIKeyOCMRQVNEJSWSAT-UHFFFAOYSA-N
XLogP3.82
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-[2-[[3-(2-hydroxyethoxy)-5-methoxybenzoyl]amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
CID 54588614
4-amino-5-[2-[(3-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
CID 54588746
4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid
CID 54588745
4-amino-2-methyl-5-[2-methyl-2-(pyridine-4-carbonylamino)propoxy]quinoline-3-carboxylic acid
CID 56833144
N-[1-(4-amino-2-methyl-3-propan-2-ylquinolin-5-yl)oxy-2-methylpropan-2-yl]-3-(2-hydroxyethoxy)-5-methoxybenzamide
CID 163609241
N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-3,5-dimethoxybenzamide
CID 58460338
4-amino-2-methyl-5-[2-methyl-2-(2-methylpropanoylamino)propoxy]quinoline-3-carboxylic acid
CID 66745721
4-amino-5-[2-(cyclopropanecarbonylamino)-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
CID 90070133
4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid
CID 54588682
4-amino-5-methoxy-2-methylquinoline-3-carboxylic acid
CID 54588453
4-amino-5-[3-(cyclopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid
CID 66747375
4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid
CID 139421954

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid (CID 90070163) is 4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid is CCOc1cc(OC)cc(C(=O)NC(C)(C)COc2cccc3nc(C)c(C(=O)O)c(N)c23)c1.
What is the InChIKey of 4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?
The InChIKey is OCMRQVNEJSWSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-6-33-17-11-15(10-16(12-17)32-5)23(29)28-25(3,4)13-34-19-9-7-8-18-21(19)22(26)20(24(30)31)14(2)27-18/h7-12H,6,13H2,1-5H3,(H2,26,27)(H,28,29)(H,30,31).
What are the key properties of 4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?
4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid has a molecular weight of 467.52 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 90070163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).