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

C29H29Cl2N5O5 — CID 156848078

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

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156848078) has the molecular formula C29H29Cl2N5O5 and a molecular weight of 598.49 g/mol. Its IUPAC name is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156848078
• Molecular Formula: C29H29Cl2N5O5
• Molecular Weight: 598.49 g/mol
• Exact Mass: 597.15
• IUPAC Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: COCCN(C)c1ccc(-n2cc(C(=O)O)c(=O)c3cc(Cl)c(N4CCC[C@@H]4COc4ncccc4Cl)cc32)cn1
• InChI: InChI=1S/C29H29Cl2N5O5/c1-34(11-12-40-2)26-8-7-18(15-33-26)36-16-21(29(38)39)27(37)20-13-23(31)25(14-24(20)36)35-10-4-5-19(35)17-41-28-22(30)6-3-9-32-28/h3,6-9,13-16,19H,4-5,10-12,17H2,1-2H3,(H,38,39)/t19-/m1/s1
• InChIKey: FZYCYRWHTAKNBI-LJQANCHMSA-N
• XLogP: 4.92
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.49
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (CID 156848078) is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-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-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is COCCN(C)c1ccc(-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-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is FZYCYRWHTAKNBI-LJQANCHMSA-N. The full InChI is InChI=1S/C29H29Cl2N5O5/c1-34(11-12-40-2)26-8-7-18(15-33-26)36-16-21(29(38)39)27(37)20-13-23(31)25(14-24(20)36)35-10-4-5-19(35)17-41-28-22(30)6-3-9-32-28/h3,6-9,13-16,19H,4-5,10-12,17H2,1-2H3,(H,38,39)/t19-/m1/s1.

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

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 598.49 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156848078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).