6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid

C23H19Cl2N5O4 — CID 156847965

About 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 156847965) has the molecular formula C23H19Cl2N5O4 and a molecular weight of 500.34 g/mol. Its IUPAC name is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156847965
• Molecular Formula: C23H19Cl2N5O4
• Molecular Weight: 500.34 g/mol
• Exact Mass: 499.08
• IUPAC Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2cnc[nH]2)c2cc(N3CCC[C@@H]3COc3ncccc3Cl)c(Cl)cc2c1=O
• InChI: InChI=1S/C23H19Cl2N5O4/c24-16-4-1-5-27-22(16)34-11-13-3-2-6-29(13)19-8-18-14(7-17(19)25)21(31)15(23(32)33)10-30(18)20-9-26-12-28-20/h1,4-5,7-10,12-13H,2-3,6,11H2,(H,26,28)(H,32,33)/t13-/m1/s1
• InChIKey: KHLHVLNWZDHTJX-CYBMUJFWSA-N
• XLogP: 4.16
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.34
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid (CID 156847965) is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-yl)-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-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2cnc[nH]2)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-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is KHLHVLNWZDHTJX-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H19Cl2N5O4/c24-16-4-1-5-27-22(16)34-11-13-3-2-6-29(13)19-8-18-14(7-17(19)25)21(31)15(23(32)33)10-30(18)20-9-26-12-28-20/h1,4-5,7-10,12-13H,2-3,6,11H2,(H,26,28)(H,32,33)/t13-/m1/s1.

What are the key properties of 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid?

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 500.34 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156847965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).