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

C27H26Cl2N6O5 — CID 156847855

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

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[5-(2-methoxyethylamino)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156847855) has the molecular formula C27H26Cl2N6O5 and a molecular weight of 585.45 g/mol. Its IUPAC name is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[5-(2-methoxyethylamino)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-methoxyethylamino)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156847855
• Molecular Formula: C27H26Cl2N6O5
• Molecular Weight: 585.45 g/mol
• Exact Mass: 584.13
• IUPAC Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[5-(2-methoxyethylamino)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: COCCNc1cnc(-n2cc(C(=O)O)c(=O)c3cc(Cl)c(N4CCC[C@@H]4COc4ncccc4Cl)cc32)cn1
• InChI: InChI=1S/C27H26Cl2N6O5/c1-39-9-7-30-23-12-33-24(13-32-23)35-14-18(27(37)38)25(36)17-10-20(29)22(11-21(17)35)34-8-3-4-16(34)15-40-26-19(28)5-2-6-31-26/h2,5-6,10-14,16H,3-4,7-9,15H2,1H3,(H,30,32)(H,37,38)/t16-/m1/s1
• InChIKey: OJNHBMYOTPIKBS-MRXNPFEDSA-N
• XLogP: 4.29
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.45
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-methoxyethylamino)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-methoxyethylamino)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 156847855) is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[5-(2-methoxyethylamino)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-methoxyethylamino)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-methoxyethylamino)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid is COCCNc1cnc(-n2cc(C(=O)O)c(=O)c3cc(Cl)c(N4CCC[C@@H]4COc4ncccc4Cl)cc32)cn1.

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

The InChIKey is OJNHBMYOTPIKBS-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H26Cl2N6O5/c1-39-9-7-30-23-12-33-24(13-32-23)35-14-18(27(37)38)25(36)17-10-20(29)22(11-21(17)35)34-8-3-4-16(34)15-40-26-19(28)5-2-6-31-26/h2,5-6,10-14,16H,3-4,7-9,15H2,1H3,(H,30,32)(H,37,38)/t16-/m1/s1.

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

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[5-(2-methoxyethylamino)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 585.45 g/mol, XLogP of 4.29, 10 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-methoxyethylamino)pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156847855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).