5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid

C27H23Cl2N5O5 — CID 19603319

About 5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid

5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid (PubChem CID 19603319) has the molecular formula C27H23Cl2N5O5 and a molecular weight of 568.42 g/mol. Its IUPAC name is 5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid
• PubChem CID: 19603319
• Molecular Formula: C27H23Cl2N5O5
• Molecular Weight: 568.42 g/mol
• Exact Mass: 567.11
• IUPAC Name: 5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cncc(C(=O)O)c4)c3Cl)c2n1
• InChI: InChI=1S/C27H23Cl2N5O5/c1-15-6-7-16-4-3-5-22(25(16)32-15)39-14-19-20(28)8-9-21(24(19)29)34(2)23(35)13-31-27(38)33-18-10-17(26(36)37)11-30-12-18/h3-12H,13-14H2,1-2H3,(H,36,37)(H2,31,33,38)
• InChIKey: OPYKCGPKLROZFQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.42
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid?

The IUPAC name of 5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid (CID 19603319) is 5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cncc(C(=O)O)c4)c3Cl)c2n1.

What is the InChIKey of 5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid?

The InChIKey is OPYKCGPKLROZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O5/c1-15-6-7-16-4-3-5-22(25(16)32-15)39-14-19-20(28)8-9-21(24(19)29)34(2)23(35)13-31-27(38)33-18-10-17(26(36)37)11-30-12-18/h3-12H,13-14H2,1-2H3,(H,36,37)(H2,31,33,38).

What are the key properties of 5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid?

5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid has a molecular weight of 568.42 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 19603319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).