4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid

C21H27N3O5 — CID 121318950

IUPAC4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid
SMILESCOCC(=O)NCC1CCC(Oc2cccc3nc(C)c(C(=O)O)c(N)c23)CC1
InChIInChI=1S/C21H27N3O5/c1-12-18(21(26)27)20(22)19-15(24-12)4-3-5-16(19)29-14-8-6-13(7-9-14)10-23-17(25)11-28-2/h3-5,13-14H,6-11H2,1-2H3,(H2,22,24)(H,23,25)(H,26,27)
InChIKeyDARFPEBTOBEQHT-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.52
Rot. Bonds7

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

4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid (PubChem CID 121318950) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid
PubChem CID121318950
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid
SMILESCOCC(=O)NCC1CCC(Oc2cccc3nc(C)c(C(=O)O)c(N)c23)CC1
InChIInChI=1S/C21H27N3O5/c1-12-18(21(26)27)20(22)19-15(24-12)4-3-5-16(19)29-14-8-6-13(7-9-14)10-23-17(25)11-28-2/h3-5,13-14H,6-11H2,1-2H3,(H2,22,24)(H,23,25)(H,26,27)
InChIKeyDARFPEBTOBEQHT-UHFFFAOYSA-N
XLogP2.52
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid (CID 121318950) is 4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid is COCC(=O)NCC1CCC(Oc2cccc3nc(C)c(C(=O)O)c(N)c23)CC1.
What is the InChIKey of 4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid?
The InChIKey is DARFPEBTOBEQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-12-18(21(26)27)20(22)19-15(24-12)4-3-5-16(19)29-14-8-6-13(7-9-14)10-23-17(25)11-28-2/h3-5,13-14H,6-11H2,1-2H3,(H2,22,24)(H,23,25)(H,26,27).
What are the key properties of 4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid?
4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[[(2-methoxyacetyl)amino]methyl]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 121318950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).