[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate

C27H28N6O5S — CID 170170741

About [[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate

[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate (PubChem CID 170170741) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is [[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate.

Molecular Properties

• Compound Name: [[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate
• PubChem CID: 170170741
• Molecular Formula: C27H28N6O5S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.18
• IUPAC Name: [[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate
• SMILES: CN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(N4CC5CC(C4)N5)c(N(OC=O)S(C)(=O)=O)c3)cc21
• InChI: InChI=1S/C27H28N6O5S/c1-31-23-12-28-21-5-4-16(8-20(21)24(23)27(26(31)35)6-3-7-27)17-9-22(33(38-15-34)39(2,36)37)25(29-11-17)32-13-18-10-19(14-32)30-18/h4-5,8-9,11-12,15,18-19,30H,3,6-7,10,13-14H2,1-2H3
• InChIKey: QKMLSTOHZXBOJD-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 125.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
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-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate?

The IUPAC name of [[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate (CID 170170741) is [[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate.

What is the SMILES notation for [[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate?

The canonical SMILES for [[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate is CN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(N4CC5CC(C4)N5)c(N(OC=O)S(C)(=O)=O)c3)cc21.

What is the InChIKey of [[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate?

The InChIKey is QKMLSTOHZXBOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5S/c1-31-23-12-28-21-5-4-16(8-20(21)24(23)27(26(31)35)6-3-7-27)17-9-22(33(38-15-34)39(2,36)37)25(29-11-17)32-13-18-10-19(14-32)30-18/h4-5,8-9,11-12,15,18-19,30H,3,6-7,10,13-14H2,1-2H3.

What are the key properties of [[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate?

[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate has a molecular weight of 548.63 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-methylsulfonylamino] formate is sourced from PubChem (CID 170170741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).