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

C26H23Cl2N5O6 — CID 156848718

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

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[5-(2-hydroxyethoxy)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156848718) has the molecular formula C26H23Cl2N5O6 and a molecular weight of 572.41 g/mol. Its IUPAC name is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[5-(2-hydroxyethoxy)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[5-(2-hydroxyethoxy)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156848718
• Molecular Formula: C26H23Cl2N5O6
• Molecular Weight: 572.41 g/mol
• Exact Mass: 571.10
• IUPAC Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[5-(2-hydroxyethoxy)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2cnc(OCCO)cn2)c2cc(N3CCC[C@@H]3COc3ncccc3Cl)c(Cl)cc2c1=O
• InChI: InChI=1S/C26H23Cl2N5O6/c27-18-4-1-5-29-25(18)39-14-15-3-2-6-32(15)21-10-20-16(9-19(21)28)24(35)17(26(36)37)13-33(20)22-11-31-23(12-30-22)38-8-7-34/h1,4-5,9-13,15,34H,2-3,6-8,14H2,(H,36,37)/t15-/m1/s1
• InChIKey: RDIKEKXRORWYNV-OAHLLOKOSA-N
• XLogP: 3.60
• TPSA: 139.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.41
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[5-(2-hydroxyethoxy)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 156848718) is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[5-(2-hydroxyethoxy)pyrazin-2-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-[5-(2-hydroxyethoxy)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[5-(2-hydroxyethoxy)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2cnc(OCCO)cn2)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-[5-(2-hydroxyethoxy)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is RDIKEKXRORWYNV-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H23Cl2N5O6/c27-18-4-1-5-29-25(18)39-14-15-3-2-6-32(15)21-10-20-16(9-19(21)28)24(35)17(26(36)37)13-33(20)22-11-31-23(12-30-22)38-8-7-34/h1,4-5,9-13,15,34H,2-3,6-8,14H2,(H,36,37)/t15-/m1/s1.

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

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[5-(2-hydroxyethoxy)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 572.41 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-[5-(2-hydroxyethoxy)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156848718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).