8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one

C85H91F3N12O8 — CID 167247578

IUPAC8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCN(CCCOc1ccc(-c2ccc3ncc4c(c3c2)C2(CCC(F)(F)CC2)C(=O)N4CC2CC2N(CCCOc2ccc(-c3ccc4ncc5c(c4c3)C3(CCOCC3)C(=O)N5C)cn2)C2CC2)cn1)CCN1C(=O)C2(CCOCC2)c2c1cnc1ccc(-c3ccc(OCCCN4CCC(F)C4)nc3)cc21
InChIInChI=1S/C85H91F3N12O8/c1-95(33-34-99-71-50-90-67-15-7-55(43-64(67)77(71)84(80(99)102)27-40-105-41-28-84)58-10-18-74(93-48-58)107-36-4-30-97-32-20-61(86)53-97)29-3-35-106-73-17-9-59(47-92-73)56-8-16-68-65(44-56)78-72(51-91-68)100(81(103)82(78)21-23-85(87,88)24-22-82)52-60-45-69(60)98(62-12-13-62)31-5-37-108-75-19-11-57(46-94-75)54-6-14-66-63(42-54)76-70(49-89-66)96(2)79(101)83(76)25-38-104-39-26-83/h6-11,14-19,42-44,46-51,60-62,69H,3-5,12-13,20-41,45,52-53H2,1-2H3
InChIKeyPOAHTOBZHXFZSW-UHFFFAOYSA-N
MW1465.73 g/mol
LogP13.27
Rot. Bonds25

About 8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one

8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 167247578) has the molecular formula C85H91F3N12O8 and a molecular weight of 1465.73 g/mol. Its IUPAC name is 8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

Compound Name8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
PubChem CID167247578
Molecular FormulaC85H91F3N12O8
Molecular Weight1465.73 g/mol
Exact Mass1464.70
IUPAC Name8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCN(CCCOc1ccc(-c2ccc3ncc4c(c3c2)C2(CCC(F)(F)CC2)C(=O)N4CC2CC2N(CCCOc2ccc(-c3ccc4ncc5c(c4c3)C3(CCOCC3)C(=O)N5C)cn2)C2CC2)cn1)CCN1C(=O)C2(CCOCC2)c2c1cnc1ccc(-c3ccc(OCCCN4CCC(F)C4)nc3)cc21
InChIInChI=1S/C85H91F3N12O8/c1-95(33-34-99-71-50-90-67-15-7-55(43-64(67)77(71)84(80(99)102)27-40-105-41-28-84)58-10-18-74(93-48-58)107-36-4-30-97-32-20-61(86)53-97)29-3-35-106-73-17-9-59(47-92-73)56-8-16-68-65(44-56)78-72(51-91-68)100(81(103)82(78)21-23-85(87,88)24-22-82)52-60-45-69(60)98(62-12-13-62)31-5-37-108-75-19-11-57(46-94-75)54-6-14-66-63(42-54)76-70(49-89-66)96(2)79(101)83(76)25-38-104-39-26-83/h6-11,14-19,42-44,46-51,60-62,69H,3-5,12-13,20-41,45,52-53H2,1-2H3
InChIKeyPOAHTOBZHXFZSW-UHFFFAOYSA-N
XLogP13.27
TPSA194.14 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.73
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The IUPAC name of 8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one (CID 167247578) is 8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one.
What is the SMILES notation for 8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The canonical SMILES for 8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one is CN(CCCOc1ccc(-c2ccc3ncc4c(c3c2)C2(CCC(F)(F)CC2)C(=O)N4CC2CC2N(CCCOc2ccc(-c3ccc4ncc5c(c4c3)C3(CCOCC3)C(=O)N5C)cn2)C2CC2)cn1)CCN1C(=O)C2(CCOCC2)c2c1cnc1ccc(-c3ccc(OCCCN4CCC(F)C4)nc3)cc21.
What is the InChIKey of 8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The InChIKey is POAHTOBZHXFZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H91F3N12O8/c1-95(33-34-99-71-50-90-67-15-7-55(43-64(67)77(71)84(80(99)102)27-40-105-41-28-84)58-10-18-74(93-48-58)107-36-4-30-97-32-20-61(86)53-97)29-3-35-106-73-17-9-59(47-92-73)56-8-16-68-65(44-56)78-72(51-91-68)100(81(103)82(78)21-23-85(87,88)24-22-82)52-60-45-69(60)98(62-12-13-62)31-5-37-108-75-19-11-57(46-94-75)54-6-14-66-63(42-54)76-70(49-89-66)96(2)79(101)83(76)25-38-104-39-26-83/h6-11,14-19,42-44,46-51,60-62,69H,3-5,12-13,20-41,45,52-53H2,1-2H3.
What are the key properties of 8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 1465.73 g/mol, XLogP of 13.27, 25 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-[6-[3-[cyclopropyl-[2-[[4,4-difluoro-8'-[6-[3-[2-[8'-[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]-2'-oxospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-3'-yl]ethyl-methylamino]propoxy]-3-pyridinyl]-2'-oxospiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-3'-yl]methyl]cyclopropyl]amino]propoxy]-3-pyridinyl]-3'-methylspiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 167247578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).