[[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate

C28H32N6O5S — CID 170170861

About [[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate

[[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate (PubChem CID 170170861) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is [[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate.

Molecular Properties

• Compound Name: [[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate
• PubChem CID: 170170861
• Molecular Formula: C28H32N6O5S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.22
• IUPAC Name: [[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate
• SMILES: CC1CCC12C(=O)N(C)c1cnc3ccc(-c4cnc(N5CC(N(C)C)C5)c(N(OC=O)S(C)(=O)=O)c4)cc3c12
• InChI: InChI=1S/C28H32N6O5S/c1-17-8-9-28(17)25-21-10-18(6-7-22(21)29-13-24(25)32(4)27(28)36)19-11-23(34(39-16-35)40(5,37)38)26(30-12-19)33-14-20(15-33)31(2)3/h6-7,10-13,16-17,20H,8-9,14-15H2,1-5H3
• InChIKey: JUCRLIRDOONEEX-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 116.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate?

The IUPAC name of [[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate (CID 170170861) is [[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate.

What is the SMILES notation for [[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate?

The canonical SMILES for [[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate is CC1CCC12C(=O)N(C)c1cnc3ccc(-c4cnc(N5CC(N(C)C)C5)c(N(OC=O)S(C)(=O)=O)c4)cc3c12.

What is the InChIKey of [[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate?

The InChIKey is JUCRLIRDOONEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-17-8-9-28(17)25-21-10-18(6-7-22(21)29-13-24(25)32(4)27(28)36)19-11-23(34(39-16-35)40(5,37)38)26(30-12-19)33-14-20(15-33)31(2)3/h6-7,10-13,16-17,20H,8-9,14-15H2,1-5H3.

What are the key properties of [[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate?

[[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate has a molecular weight of 564.67 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[3-(dimethylamino)azetidin-1-yl]-5-(2,3'-dimethyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate is sourced from PubChem (CID 170170861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).