1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C26H23Cl2N5O5 — CID 156847899

About 1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156847899) has the molecular formula C26H23Cl2N5O5 and a molecular weight of 556.41 g/mol. Its IUPAC name is 1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156847899
• Molecular Formula: C26H23Cl2N5O5
• Molecular Weight: 556.41 g/mol
• Exact Mass: 555.11
• IUPAC Name: 1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1ccc(Cl)c(OCC2CCCN2c2cc3c(cc2Cl)c(=O)c(C(=O)O)cn3-c2ccnc(N)c2)n1
• InChI: InChI=1S/C26H23Cl2N5O5/c1-37-23-5-4-18(27)25(31-23)38-13-15-3-2-8-32(15)21-11-20-16(10-19(21)28)24(34)17(26(35)36)12-33(20)14-6-7-30-22(29)9-14/h4-7,9-12,15H,2-3,8,13H2,1H3,(H2,29,30)(H,35,36)
• InChIKey: WFEMMVQLVTVYRV-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.41
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 156847899) is 1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is COc1ccc(Cl)c(OCC2CCCN2c2cc3c(cc2Cl)c(=O)c(C(=O)O)cn3-c2ccnc(N)c2)n1.

What is the InChIKey of 1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is WFEMMVQLVTVYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N5O5/c1-37-23-5-4-18(27)25(31-23)38-13-15-3-2-8-32(15)21-11-20-16(10-19(21)28)24(34)17(26(35)36)12-33(20)14-6-7-30-22(29)9-14/h4-7,9-12,15H,2-3,8,13H2,1H3,(H2,29,30)(H,35,36).

What are the key properties of 1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 556.41 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-4-pyridinyl)-6-chloro-7-[2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156847899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).