1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione

C59H73F2N9O7 — CID 171485296

IUPAC1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione
SMILESCCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCN(CC7CCC8(CC7)CCN(C(=O)c7ccc(C)c(N9CCC(=O)NC9=O)c7)CC8)CC6)CC5)nc4c3F)c12
InChIInChI=1S/C59H73F2N9O7/c1-5-43-46(60)10-9-40-29-42(77-37-75-4)31-44(49(40)43)51-50(61)52-45(32-62-51)53(69-21-6-14-57(3,74)34-69)65-55(64-52)76-36-59(17-18-59)35-67-27-25-66(26-28-67)33-39-11-15-58(16-12-39)19-23-68(24-20-58)54(72)41-8-7-38(2)47(30-41)70-22-13-48(71)63-56(70)73/h7-10,29-32,39,74H,5-6,11-28,33-37H2,1-4H3,(H,63,71,73)/t57-/m1/s1
InChIKeyWKAWJTZSMZSMFR-ODEQYEIHSA-N
MW1058.28 g/mol
LogP8.66
Rot. Bonds15

About 1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione

1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione (PubChem CID 171485296) has the molecular formula C59H73F2N9O7 and a molecular weight of 1058.28 g/mol. Its IUPAC name is 1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione
PubChem CID171485296
Molecular FormulaC59H73F2N9O7
Molecular Weight1058.28 g/mol
Exact Mass1057.56
IUPAC Name1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione
SMILESCCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCN(CC7CCC8(CC7)CCN(C(=O)c7ccc(C)c(N9CCC(=O)NC9=O)c7)CC8)CC6)CC5)nc4c3F)c12
InChIInChI=1S/C59H73F2N9O7/c1-5-43-46(60)10-9-40-29-42(77-37-75-4)31-44(49(40)43)51-50(61)52-45(32-62-51)53(69-21-6-14-57(3,74)34-69)65-55(64-52)76-36-59(17-18-59)35-67-27-25-66(26-28-67)33-39-11-15-58(16-12-39)19-23-68(24-20-58)54(72)41-8-7-38(2)47(30-41)70-22-13-48(71)63-56(70)73/h7-10,29-32,39,74H,5-6,11-28,33-37H2,1-4H3,(H,63,71,73)/t57-/m1/s1
InChIKeyWKAWJTZSMZSMFR-ODEQYEIHSA-N
XLogP8.66
TPSA166.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.28
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione (CID 171485296) is 1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione is CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCN(CC7CCC8(CC7)CCN(C(=O)c7ccc(C)c(N9CCC(=O)NC9=O)c7)CC8)CC6)CC5)nc4c3F)c12.
What is the InChIKey of 1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione?
The InChIKey is WKAWJTZSMZSMFR-ODEQYEIHSA-N. The full InChI is InChI=1S/C59H73F2N9O7/c1-5-43-46(60)10-9-40-29-42(77-37-75-4)31-44(49(40)43)51-50(61)52-45(32-62-51)53(69-21-6-14-57(3,74)34-69)65-55(64-52)76-36-59(17-18-59)35-67-27-25-66(26-28-67)33-39-11-15-58(16-12-39)19-23-68(24-20-58)54(72)41-8-7-38(2)47(30-41)70-22-13-48(71)63-56(70)73/h7-10,29-32,39,74H,5-6,11-28,33-37H2,1-4H3,(H,63,71,73)/t57-/m1/s1.
What are the key properties of 1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione?
1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 1058.28 g/mol, XLogP of 8.66, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[9-[[4-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171485296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).