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

C28H25Cl2N5O5 — CID 156848812

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

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156848812) has the molecular formula C28H25Cl2N5O5 and a molecular weight of 582.44 g/mol. Its IUPAC name is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156848812
• Molecular Formula: C28H25Cl2N5O5
• Molecular Weight: 582.44 g/mol
• Exact Mass: 581.12
• IUPAC Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ccc(N3CC(O)C3)nc2)c2cc(N3CCC[C@@H]3COc3ncccc3Cl)c(Cl)cc2c1=O
• InChI: InChI=1S/C28H25Cl2N5O5/c29-21-4-1-7-31-27(21)40-15-17-3-2-8-34(17)24-10-23-19(9-22(24)30)26(37)20(28(38)39)14-35(23)16-5-6-25(32-11-16)33-12-18(36)13-33/h1,4-7,9-11,14,17-18,36H,2-3,8,12-13,15H2,(H,38,39)/t17-/m1/s1
• InChIKey: GSNDPSNNDAGWPT-QGZVFWFLSA-N
• XLogP: 4.01
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.44
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (CID 156848812) is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(N3CC(O)C3)nc2)c2cc(N3CCC[C@@H]3COc3ncccc3Cl)c(Cl)cc2c1=O.

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

The InChIKey is GSNDPSNNDAGWPT-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H25Cl2N5O5/c29-21-4-1-7-31-27(21)40-15-17-3-2-8-34(17)24-10-23-19(9-22(24)30)26(37)20(28(38)39)14-35(23)16-5-6-25(32-11-16)33-12-18(36)13-33/h1,4-7,9-11,14,17-18,36H,2-3,8,12-13,15H2,(H,38,39)/t17-/m1/s1.

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

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 582.44 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156848812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).