4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid

C22H29N3O4 — CID 66746553

IUPAC4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC3CCC(C(=O)NC(C)C)CC3)c2c(N)c1C(=O)O
InChIInChI=1S/C22H29N3O4/c1-12(2)24-21(26)15-9-7-14(8-10-15)11-29-17-6-4-5-16-19(17)20(23)18(22(27)28)13(3)25-16/h4-6,12,14-15H,7-11H2,1-3H3,(H2,23,25)(H,24,26)(H,27,28)
InChIKeyNZYORNROJGXHID-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.53
Rot. Bonds6

About 4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid

4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid (PubChem CID 66746553) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid
PubChem CID66746553
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC3CCC(C(=O)NC(C)C)CC3)c2c(N)c1C(=O)O
InChIInChI=1S/C22H29N3O4/c1-12(2)24-21(26)15-9-7-14(8-10-15)11-29-17-6-4-5-16-19(17)20(23)18(22(27)28)13(3)25-16/h4-6,12,14-15H,7-11H2,1-3H3,(H2,23,25)(H,24,26)(H,27,28)
InChIKeyNZYORNROJGXHID-UHFFFAOYSA-N
XLogP3.53
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid?
The IUPAC name of 4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid (CID 66746553) is 4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid is Cc1nc2cccc(OCC3CCC(C(=O)NC(C)C)CC3)c2c(N)c1C(=O)O.
What is the InChIKey of 4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid?
The InChIKey is NZYORNROJGXHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-12(2)24-21(26)15-9-7-14(8-10-15)11-29-17-6-4-5-16-19(17)20(23)18(22(27)28)13(3)25-16/h4-6,12,14-15H,7-11H2,1-3H3,(H2,23,25)(H,24,26)(H,27,28).
What are the key properties of 4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid?
4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-5-[[4-(propan-2-ylcarbamoyl)cyclohexyl]methoxy]quinoline-3-carboxylic acid is sourced from PubChem (CID 66746553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).