(3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C57H67F2N9O6 — CID 171657636

IUPAC(3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(C)(CN7CC8(CCN(c9ccc%10c(c9)CN([C@H]9CCC(=O)NC9=O)C%10=O)CC8)C7)CC6)CC5)nc4c3F)c12
InChIInChI=1S/C57H67F2N9O6/c1-4-39-43(58)9-6-35-25-38(69)26-41(46(35)39)48-47(59)49-42(27-60-48)50(67-19-5-12-55(3,73)30-67)63-53(62-49)74-34-57(13-14-57)33-64-20-15-54(2,16-21-64)29-65-31-56(32-65)17-22-66(23-18-56)37-7-8-40-36(24-37)28-68(52(40)72)44-10-11-45(70)61-51(44)71/h6-9,24-27,44,69,73H,4-5,10-23,28-34H2,1-3H3,(H,61,70,71)/t44-,55+/m0/s1
InChIKeyWNKAAEVPMKKCRG-PAKSXQJZSA-N
MW1012.22 g/mol
LogP7.37
Rot. Bonds12

About (3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171657636) has the molecular formula C57H67F2N9O6 and a molecular weight of 1012.22 g/mol. Its IUPAC name is (3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171657636
Molecular FormulaC57H67F2N9O6
Molecular Weight1012.22 g/mol
Exact Mass1011.52
IUPAC Name(3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(C)(CN7CC8(CCN(c9ccc%10c(c9)CN([C@H]9CCC(=O)NC9=O)C%10=O)CC8)C7)CC6)CC5)nc4c3F)c12
InChIInChI=1S/C57H67F2N9O6/c1-4-39-43(58)9-6-35-25-38(69)26-41(46(35)39)48-47(59)49-42(27-60-48)50(67-19-5-12-55(3,73)30-67)63-53(62-49)74-34-57(13-14-57)33-64-20-15-54(2,16-21-64)29-65-31-56(32-65)17-22-66(23-18-56)37-7-8-40-36(24-37)28-68(52(40)72)44-10-11-45(70)61-51(44)71/h6-9,24-27,44,69,73H,4-5,10-23,28-34H2,1-3H3,(H,61,70,71)/t44-,55+/m0/s1
InChIKeyWNKAAEVPMKKCRG-PAKSXQJZSA-N
XLogP7.37
TPSA167.80 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.22
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171657636) is (3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(C)(CN7CC8(CCN(c9ccc%10c(c9)CN([C@H]9CCC(=O)NC9=O)C%10=O)CC8)C7)CC6)CC5)nc4c3F)c12.
What is the InChIKey of (3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WNKAAEVPMKKCRG-PAKSXQJZSA-N. The full InChI is InChI=1S/C57H67F2N9O6/c1-4-39-43(58)9-6-35-25-38(69)26-41(46(35)39)48-47(59)49-42(27-60-48)50(67-19-5-12-55(3,73)30-67)63-53(62-49)74-34-57(13-14-57)33-64-20-15-54(2,16-21-64)29-65-31-56(32-65)17-22-66(23-18-56)37-7-8-40-36(24-37)28-68(52(40)72)44-10-11-45(70)61-51(44)71/h6-9,24-27,44,69,73H,4-5,10-23,28-34H2,1-3H3,(H,61,70,71)/t44-,55+/m0/s1.
What are the key properties of (3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1012.22 g/mol, XLogP of 7.37, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[2-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171657636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).