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

C₂₇H₂₅BrClN₅O₅ — CID 156848707

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

7-[(2R)-2-[[3-(2-aminoethoxy)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1-(6-bromo-3-pyridinyl)-6-chloro-4-oxoquinoline-3-carboxylic acid (PubChem CID 156848707) has the molecular formula C₂₇H₂₅BrClN₅O₅ and a molecular weight of 614.88 g/mol. Its IUPAC name is 7-[(2R)-2-[[3-(2-aminoethoxy)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1-(6-bromo-3-pyridinyl)-6-chloro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(2R)-2-[[3-(2-aminoethoxy)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1-(6-bromo-3-pyridinyl)-6-chloro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156848707
• Molecular Formula: C₂₇H₂₅BrClN₅O₅
• Molecular Weight: 614.88 g/mol
• Exact Mass: 613.07
• IUPAC Name: 7-[(2R)-2-[[3-(2-aminoethoxy)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1-(6-bromo-3-pyridinyl)-6-chloro-4-oxoquinoline-3-carboxylic acid
• SMILES: NCCOc1cccnc1OC[C@H]1CCCN1c1cc2c(cc1Cl)c(=O)c(C(=O)O)cn2-c1ccc(Br)nc1
• InChI: InChI=1S/C27H25BrClN5O5/c28-24-6-5-16(13-32-24)34-14-19(27(36)37)25(35)18-11-20(29)22(12-21(18)34)33-9-2-3-17(33)15-39-26-23(38-10-7-30)4-1-8-31-26/h1,4-6,8,11-14,17H,2-3,7,9-10,15,30H2,(H,36,37)/t17-/m1/s1
• InChIKey: AXRIKWIVQVUROX-QGZVFWFLSA-N
• XLogP: 4.28
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.88
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[(2R)-2-[[3-(2-aminoethoxy)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1-(6-bromo-3-pyridinyl)-6-chloro-4-oxoquinoline-3-carboxylic acid (CID 156848707) is 7-[(2R)-2-[[3-(2-aminoethoxy)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1-(6-bromo-3-pyridinyl)-6-chloro-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 7-[(2R)-2-[[3-(2-aminoethoxy)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1-(6-bromo-3-pyridinyl)-6-chloro-4-oxoquinoline-3-carboxylic acid is NCCOc1cccnc1OC[C@H]1CCCN1c1cc2c(cc1Cl)c(=O)c(C(=O)O)cn2-c1ccc(Br)nc1.

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

The InChIKey is AXRIKWIVQVUROX-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H25BrClN5O5/c28-24-6-5-16(13-32-24)34-14-19(27(36)37)25(35)18-11-20(29)22(12-21(18)34)33-9-2-3-17(33)15-39-26-23(38-10-7-30)4-1-8-31-26/h1,4-6,8,11-14,17H,2-3,7,9-10,15,30H2,(H,36,37)/t17-/m1/s1.

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

7-[(2R)-2-[[3-(2-aminoethoxy)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1-(6-bromo-3-pyridinyl)-6-chloro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 614.88 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-2-[[3-(2-aminoethoxy)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1-(6-bromo-3-pyridinyl)-6-chloro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156848707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156848707 — identifiers, structure, computed properties (public domain)

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