6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C31H33F2N7O3 — CID 158282764

About 6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 158282764) has the molecular formula C31H33F2N7O3 and a molecular weight of 589.65 g/mol. Its IUPAC name is 6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 158282764
• Molecular Formula: C31H33F2N7O3
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.26
• IUPAC Name: 6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NC)c(N3CCCC(CN(C)C)C3)c1-2
• InChI: InChI=1S/C31H33F2N7O3/c1-34-23-10-22(32)27(33)25-18(23)9-24-26(25)28(39-7-5-6-16(14-39)13-38(3)4)20(12-36-24)17-8-19-29(41)21(31(42)43)15-40(35-2)30(19)37-11-17/h8,10-12,15-16,34-35H,5-7,9,13-14H2,1-4H3,(H,42,43)
• InChIKey: GKKIBMUWENJUPI-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 115.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 158282764) is 6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NC)c(N3CCCC(CN(C)C)C3)c1-2.

What is the InChIKey of 6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is GKKIBMUWENJUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N7O3/c1-34-23-10-22(32)27(33)25-18(23)9-24-26(25)28(39-7-5-6-16(14-39)13-38(3)4)20(12-36-24)17-8-19-29(41)21(31(42)43)15-40(35-2)30(19)37-11-17/h8,10-12,15-16,34-35H,5-7,9,13-14H2,1-4H3,(H,42,43).

What are the key properties of 6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 589.65 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[(dimethylamino)methyl]piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 158282764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).