8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]

C28H34N6O3S — CID 170170300

About 8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]

8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] (PubChem CID 170170300) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is 8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline].

Molecular Properties

• Compound Name: 8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]
• PubChem CID: 170170300
• Molecular Formula: C28H34N6O3S
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.24
• IUPAC Name: 8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]
• SMILES: CN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(N4CCC(N(C)C)CC4)c(CNS(=O)O)c3)cc21
• InChI: InChI=1S/C28H34N6O3S/c1-32(2)21-7-11-34(12-8-21)26-20(16-31-38(36)37)13-19(15-30-26)18-5-6-23-22(14-18)25-24(17-29-23)33(3)27(35)28(25)9-4-10-28/h5-6,13-15,17,21,31H,4,7-12,16H2,1-3H3,(H,36,37)
• InChIKey: DRKMOYDJGNYANL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?

The IUPAC name of 8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] (CID 170170300) is 8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline].

What is the SMILES notation for 8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?

The canonical SMILES for 8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] is CN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(N4CCC(N(C)C)CC4)c(CNS(=O)O)c3)cc21.

What is the InChIKey of 8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?

The InChIKey is DRKMOYDJGNYANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-32(2)21-7-11-34(12-8-21)26-20(16-31-38(36)37)13-19(15-30-26)18-5-6-23-22(14-18)25-24(17-29-23)33(3)27(35)28(25)9-4-10-28/h5-6,13-15,17,21,31H,4,7-12,16H2,1-3H3,(H,36,37).

What are the key properties of 8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?

8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] has a molecular weight of 534.69 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8'-[6-[4-(dimethylamino)piperidin-1-yl]-5-[(sulfinoamino)methyl]-3-pyridinyl]-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] is sourced from PubChem (CID 170170300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).