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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-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
SMILESCN(C)C1CN(c2ccc(-n3cc(C(=O)O)c(=O)c4cc(C#N)c(N5CCC[C@@H]5COc5ncccc5F)cc43)cn2)C1
InChIInChI=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
InChIKeyLMAMUGHFIPNUBB-OAQYLSRUSA-N
MW583.62 g/mol
LogP3.29
Rot. Bonds8
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).
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Sources
- PubChem CID 156848225 — identifiers, structure, computed properties (public domain)
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