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

C25H23Cl2N5O4 — CID 156848044

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

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1,5-dimethylpyrazol-4-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 156848044) has the molecular formula C25H23Cl2N5O4 and a molecular weight of 528.40 g/mol. Its IUPAC name is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1,5-dimethylpyrazol-4-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1,5-dimethylpyrazol-4-yl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156848044
• Molecular Formula: C25H23Cl2N5O4
• Molecular Weight: 528.40 g/mol
• Exact Mass: 527.11
• IUPAC Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1,5-dimethylpyrazol-4-yl)-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(-n2cc(C(=O)O)c(=O)c3cc(Cl)c(N4CCC[C@@H]4COc4ncccc4Cl)cc32)cnn1C
• InChI: InChI=1S/C25H23Cl2N5O4/c1-14-22(11-29-30(14)2)32-12-17(25(34)35)23(33)16-9-19(27)21(10-20(16)32)31-8-4-5-15(31)13-36-24-18(26)6-3-7-28-24/h3,6-7,9-12,15H,4-5,8,13H2,1-2H3,(H,34,35)/t15-/m1/s1
• InChIKey: VHTXKABGAOLOCG-OAHLLOKOSA-N
• XLogP: 4.48
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1,5-dimethylpyrazol-4-yl)-4-oxoquinoline-3-carboxylic acid (CID 156848044) is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1,5-dimethylpyrazol-4-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-(1,5-dimethylpyrazol-4-yl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1,5-dimethylpyrazol-4-yl)-4-oxoquinoline-3-carboxylic acid is Cc1c(-n2cc(C(=O)O)c(=O)c3cc(Cl)c(N4CCC[C@@H]4COc4ncccc4Cl)cc32)cnn1C.

What is the InChIKey of 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1,5-dimethylpyrazol-4-yl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is VHTXKABGAOLOCG-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23Cl2N5O4/c1-14-22(11-29-30(14)2)32-12-17(25(34)35)23(33)16-9-19(27)21(10-20(16)32)31-8-4-5-15(31)13-36-24-18(26)6-3-7-28-24/h3,6-7,9-12,15H,4-5,8,13H2,1-2H3,(H,34,35)/t15-/m1/s1.

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

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1,5-dimethylpyrazol-4-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 528.40 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,5-dimethylpyrazol-4-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156848044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).