4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C57H68F3N9O5 — CID 167239194

IUPAC4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=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/C57H68F3N9O5/c1-35-13-16-49(55(71)62-35)69-33-47-43(27-38(58)28-44(47)56(69)72)36-17-22-66(23-18-36)19-5-3-2-4-6-24-73-25-9-21-67-20-8-11-41(67)34-74-57-64-53-46(54(65-57)68-31-39-14-15-40(32-68)63-39)30-61-52(51(53)60)45-29-42(70)26-37-10-7-12-48(59)50(37)45/h7,10,12,26-30,36,39-41,49,63,70H,1-6,8-9,11,13-25,31-34H2,(H,62,71)/t39?,40?,41-,49?/m0/s1
InChIKeyDDPPHQKPOYZRCJ-GNSASBEYSA-N
MW1016.22 g/mol
LogP8.74
Rot. Bonds19

About 4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 167239194) has the molecular formula C57H68F3N9O5 and a molecular weight of 1016.22 g/mol. Its IUPAC name is 4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID167239194
Molecular FormulaC57H68F3N9O5
Molecular Weight1016.22 g/mol
Exact Mass1015.53
IUPAC Name4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=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/C57H68F3N9O5/c1-35-13-16-49(55(71)62-35)69-33-47-43(27-38(58)28-44(47)56(69)72)36-17-22-66(23-18-36)19-5-3-2-4-6-24-73-25-9-21-67-20-8-11-41(67)34-74-57-64-53-46(54(65-57)68-31-39-14-15-40(32-68)63-39)30-61-52(51(53)60)45-29-42(70)26-37-10-7-12-48(59)50(37)45/h7,10,12,26-30,36,39-41,49,63,70H,1-6,8-9,11,13-25,31-34H2,(H,62,71)/t39?,40?,41-,49?/m0/s1
InChIKeyDDPPHQKPOYZRCJ-GNSASBEYSA-N
XLogP8.74
TPSA148.52 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.22
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 167239194) is 4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=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 4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is DDPPHQKPOYZRCJ-GNSASBEYSA-N. The full InChI is InChI=1S/C57H68F3N9O5/c1-35-13-16-49(55(71)62-35)69-33-47-43(27-38(58)28-44(47)56(69)72)36-17-22-66(23-18-36)19-5-3-2-4-6-24-73-25-9-21-67-20-8-11-41(67)34-74-57-64-53-46(54(65-57)68-31-39-14-15-40(32-68)63-39)30-61-52(51(53)60)45-29-42(70)26-37-10-7-12-48(59)50(37)45/h7,10,12,26-30,36,39-41,49,63,70H,1-6,8-9,11,13-25,31-34H2,(H,62,71)/t39?,40?,41-,49?/m0/s1.
What are the key properties of 4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 1016.22 g/mol, XLogP of 8.74, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 167239194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).