3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C56H66F3N9O6 — CID 166536027

IUPAC3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3C3CCN(CCCCCCCOCCCN4CCC[C@H]4COc4nc(N5CC6CCC(C5)N6)c5cnc(-c6cc(O)cc7cccc(F)c67)c(F)c5n4)CC3)C2=O)C(=O)N1
InChIInChI=1S/C56H66F3N9O6/c57-36-26-41(45-32-68(55(72)42(45)27-36)47-14-15-48(70)62-54(47)71)34-16-21-65(22-17-34)18-4-2-1-3-5-23-73-24-8-20-66-19-7-10-39(66)33-74-56-63-52-44(53(64-56)67-30-37-12-13-38(31-67)61-37)29-60-51(50(52)59)43-28-40(69)25-35-9-6-11-46(58)49(35)43/h6,9,11,25-29,34,37-39,47,61,69H,1-5,7-8,10,12-24,30-33H2,(H,62,70,71)/t37?,38?,39-,47?/m0/s1
InChIKeyZWGOTUSIJIAOCU-LMLCGHDLSA-N
MW1018.19 g/mol
LogP7.75
Rot. Bonds19

About 3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166536027) has the molecular formula C56H66F3N9O6 and a molecular weight of 1018.19 g/mol. Its IUPAC name is 3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166536027
Molecular FormulaC56H66F3N9O6
Molecular Weight1018.19 g/mol
Exact Mass1017.51
IUPAC Name3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3C3CCN(CCCCCCCOCCCN4CCC[C@H]4COc4nc(N5CC6CCC(C5)N6)c5cnc(-c6cc(O)cc7cccc(F)c67)c(F)c5n4)CC3)C2=O)C(=O)N1
InChIInChI=1S/C56H66F3N9O6/c57-36-26-41(45-32-68(55(72)42(45)27-36)47-14-15-48(70)62-54(47)71)34-16-21-65(22-17-34)18-4-2-1-3-5-23-73-24-8-20-66-19-7-10-39(66)33-74-56-63-52-44(53(64-56)67-30-37-12-13-38(31-67)61-37)29-60-51(50(52)59)43-28-40(69)25-35-9-6-11-46(58)49(35)43/h6,9,11,25-29,34,37-39,47,61,69H,1-5,7-8,10,12-24,30-33H2,(H,62,70,71)/t37?,38?,39-,47?/m0/s1
InChIKeyZWGOTUSIJIAOCU-LMLCGHDLSA-N
XLogP7.75
TPSA165.59 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.19
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 166628526
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 156117307
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166634946
US11453683, Example 441
CID 156125293
US20230279025, Example 26
CID 168679302
US20230279025, Example 463
CID 168679340
US20230279025, Example 469
CID 168679344
US11453683, Example 26
CID 156124778
US11453683, Example 40
CID 156124830
US11453683, Example 159
CID 156124876
US11453683, Example 364
CID 156124885
US11453683, Example 12
CID 156124955

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166536027) is 3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(CCCCCCCOCCCN4CCC[C@H]4COc4nc(N5CC6CCC(C5)N6)c5cnc(-c6cc(O)cc7cccc(F)c67)c(F)c5n4)CC3)C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZWGOTUSIJIAOCU-LMLCGHDLSA-N. The full InChI is InChI=1S/C56H66F3N9O6/c57-36-26-41(45-32-68(55(72)42(45)27-36)47-14-15-48(70)62-54(47)71)34-16-21-65(22-17-34)18-4-2-1-3-5-23-73-24-8-20-66-19-7-10-39(66)33-74-56-63-52-44(53(64-56)67-30-37-12-13-38(31-67)61-37)29-60-51(50(52)59)43-28-40(69)25-35-9-6-11-46(58)49(35)43/h6,9,11,25-29,34,37-39,47,61,69H,1-5,7-8,10,12-24,30-33H2,(H,62,70,71)/t37?,38?,39-,47?/m0/s1.
What are the key properties of 3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1018.19 g/mol, XLogP of 7.75, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[1-[7-[3-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166536027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).