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

C28H24Cl2N4O6 — CID 156848764

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

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156848764) has the molecular formula C28H24Cl2N4O6 and a molecular weight of 583.43 g/mol. Its IUPAC name is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyoxetan-3-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-hydroxyoxetan-3-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156848764
• Molecular Formula: C28H24Cl2N4O6
• Molecular Weight: 583.43 g/mol
• Exact Mass: 582.11
• IUPAC Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ccc(C3(O)COC3)nc2)c2cc(N3CCC[C@@H]3COc3ncccc3Cl)c(Cl)cc2c1=O
• InChI: InChI=1S/C28H24Cl2N4O6/c29-20-4-1-7-31-26(20)40-13-17-3-2-8-33(17)23-10-22-18(9-21(23)30)25(35)19(27(36)37)12-34(22)16-5-6-24(32-11-16)28(38)14-39-15-28/h1,4-7,9-12,17,38H,2-3,8,13-15H2,(H,36,37)/t17-/m1/s1
• InChIKey: LEVXGMRTMAFCEV-QGZVFWFLSA-N
• XLogP: 4.05
• TPSA: 127.01 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	583.43
LogP ≤ 5	4.05
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-hydroxyoxetan-3-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-hydroxyoxetan-3-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (CID 156848764) is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyoxetan-3-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-hydroxyoxetan-3-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-hydroxyoxetan-3-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(C3(O)COC3)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-hydroxyoxetan-3-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LEVXGMRTMAFCEV-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H24Cl2N4O6/c29-20-4-1-7-31-26(20)40-13-17-3-2-8-33(17)23-10-22-18(9-21(23)30)25(35)19(27(36)37)12-34(22)16-5-6-24(32-11-16)28(38)14-39-15-28/h1,4-7,9-12,17,38H,2-3,8,13-15H2,(H,36,37)/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-hydroxyoxetan-3-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 583.43 g/mol, XLogP of 4.05, 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-hydroxyoxetan-3-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156848764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).