3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one

C85H92F2N12O9 — CID 167246868

About 3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one

3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 167246868) has the molecular formula C85H92F2N12O9 and a molecular weight of 1463.74 g/mol. Its IUPAC name is 3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

• Compound Name: 3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
• PubChem CID: 167246868
• Molecular Formula: C85H92F2N12O9
• Molecular Weight: 1463.74 g/mol
• Exact Mass: 1462.71
• IUPAC Name: 3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
• SMILES: CN(C)CCCOc1ccc(-c2cc3c4c(cnc3cc2F)N(CCN(C)CCCOc2ccc(-c3cc5c6c(cnc5cc3F)N(C3CC3C3CCCN(CCCOc5ccc(-c7ccc8ncc9c(c8c7)C7(CCOCC7)C(=O)N9C7CC7)cn5)C3)C(=O)C63CCOCC3)cn2)C(=O)C42CCOCC2)cn1
• InChI: InChI=1S/C85H92F2N12O9/c1-94(2)25-5-31-106-75-17-11-55(47-92-75)59-41-63-68(44-65(59)86)89-49-71-77(63)83(19-34-103-35-20-83)80(100)97(71)30-29-95(3)26-6-32-107-76-18-12-56(48-93-76)60-42-64-69(45-66(60)87)90-51-73-79(64)85(23-38-105-39-24-85)82(102)99(73)70-43-61(70)57-8-4-27-96(52-57)28-7-33-108-74-16-10-54(46-91-74)53-9-15-67-62(40-53)78-72(50-88-67)98(58-13-14-58)81(101)84(78)21-36-104-37-22-84/h9-12,15-18,40-42,44-51,57-58,61,70H,4-8,13-14,19-39,43,52H2,1-3H3
• InChIKey: YNFHADWYMCESMP-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 203.37 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.74
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?

The IUPAC name of 3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one (CID 167246868) is 3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one.

What is the SMILES notation for 3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?

The canonical SMILES for 3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one is CN(C)CCCOc1ccc(-c2cc3c4c(cnc3cc2F)N(CCN(C)CCCOc2ccc(-c3cc5c6c(cnc5cc3F)N(C3CC3C3CCCN(CCCOc5ccc(-c7ccc8ncc9c(c8c7)C7(CCOCC7)C(=O)N9C7CC7)cn5)C3)C(=O)C63CCOCC3)cn2)C(=O)C42CCOCC2)cn1.

What is the InChIKey of 3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?

The InChIKey is YNFHADWYMCESMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H92F2N12O9/c1-94(2)25-5-31-106-75-17-11-55(47-92-75)59-41-63-68(44-65(59)86)89-49-71-77(63)83(19-34-103-35-20-83)80(100)97(71)30-29-95(3)26-6-32-107-76-18-12-56(48-93-76)60-42-64-69(45-66(60)87)90-51-73-79(64)85(23-38-105-39-24-85)82(102)99(73)70-43-61(70)57-8-4-27-96(52-57)28-7-33-108-74-16-10-54(46-91-74)53-9-15-67-62(40-53)78-72(50-88-67)98(58-13-14-58)81(101)84(78)21-36-104-37-22-84/h9-12,15-18,40-42,44-51,57-58,61,70H,4-8,13-14,19-39,43,52H2,1-3H3.

What are the key properties of 3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?

3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 1463.74 g/mol, XLogP of 12.44, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[2-[3-[[5-[3'-[2-[1-[3-[[5-(3'-cyclopropyl-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]propyl]piperidin-3-yl]cyclopropyl]-7'-fluoro-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-pyridinyl]oxy]propyl-methylamino]ethyl]-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 167246868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).