8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]

C27H32FN7O3S — CID 146211629

About 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]

8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] (PubChem CID 146211629) has the molecular formula C27H32FN7O3S and a molecular weight of 553.66 g/mol. Its IUPAC name is 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline].

Molecular Properties

• Compound Name: 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]
• PubChem CID: 146211629
• Molecular Formula: C27H32FN7O3S
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.23
• IUPAC Name: 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]
• SMILES: CN1C(=O)C2(CCC2)c2c1cnc1cc(F)c(-c3cnc(N4CC(N(C)C)C4)c(NS(=O)(=O)N(C)C)c3)cc21
• InChI: InChI=1S/C27H32FN7O3S/c1-32(2)17-14-35(15-17)25-22(31-39(37,38)33(3)4)9-16(12-30-25)18-10-19-21(11-20(18)28)29-13-23-24(19)27(7-6-8-27)26(36)34(23)5/h9-13,17,31H,6-8,14-15H2,1-5H3
• InChIKey: FHPITYFZUIJZCD-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 101.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?

The IUPAC name of 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] (CID 146211629) is 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline].

What is the SMILES notation for 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?

The canonical SMILES for 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] is CN1C(=O)C2(CCC2)c2c1cnc1cc(F)c(-c3cnc(N4CC(N(C)C)C4)c(NS(=O)(=O)N(C)C)c3)cc21.

What is the InChIKey of 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?

The InChIKey is FHPITYFZUIJZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O3S/c1-32(2)17-14-35(15-17)25-22(31-39(37,38)33(3)4)9-16(12-30-25)18-10-19-21(11-20(18)28)29-13-23-24(19)27(7-6-8-27)26(36)34(23)5/h9-13,17,31H,6-8,14-15H2,1-5H3.

What are the key properties of 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?

8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] has a molecular weight of 553.66 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] is sourced from PubChem (CID 146211629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).