6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C31H30FN7O4 — CID 156848225

About 6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156848225) has the molecular formula C31H30FN7O4 and a molecular weight of 583.62 g/mol. Its IUPAC name is 6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156848225
• Molecular Formula: C31H30FN7O4
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.23
• IUPAC Name: 6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CN(C)C1CN(c2ccc(-n3cc(C(=O)O)c(=O)c4cc(C#N)c(N5CCC[C@@H]5COc5ncccc5F)cc43)cn2)C1
• InChI: InChI=1S/C31H30FN7O4/c1-36(2)22-15-37(16-22)28-8-7-20(14-35-28)39-17-24(31(41)42)29(40)23-11-19(13-33)26(12-27(23)39)38-10-4-5-21(38)18-43-30-25(32)6-3-9-34-30/h3,6-9,11-12,14,17,21-22H,4-5,10,15-16,18H2,1-2H3,(H,41,42)/t21-/m1/s1
• InChIKey: LMAMUGHFIPNUBB-OAQYLSRUSA-N
• XLogP: 3.29
• TPSA: 127.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 156848225) is 6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CN(C)C1CN(c2ccc(-n3cc(C(=O)O)c(=O)c4cc(C#N)c(N5CCC[C@@H]5COc5ncccc5F)cc43)cn2)C1.

What is the InChIKey of 6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LMAMUGHFIPNUBB-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H30FN7O4/c1-36(2)22-15-37(16-22)28-8-7-20(14-35-28)39-17-24(31(41)42)29(40)23-11-19(13-33)26(12-27(23)39)38-10-4-5-21(38)18-43-30-25(32)6-3-9-34-30/h3,6-9,11-12,14,17,21-22H,4-5,10,15-16,18H2,1-2H3,(H,41,42)/t21-/m1/s1.

What are the key properties of 6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 583.62 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyano-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156848225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).