4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

C58H72F2N8O5 — CID 171786298

About 4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 171786298) has the molecular formula C58H72F2N8O5 and a molecular weight of 999.26 g/mol. Its IUPAC name is 4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
• PubChem CID: 171786298
• Molecular Formula: C58H72F2N8O5
• Molecular Weight: 999.26 g/mol
• Exact Mass: 998.56
• IUPAC Name: 4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](C)C5)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8cccc(C=O)c8CN(C)C(C=O)CCC(=O)NC)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C58H72F2N8O5/c1-5-44-49(59)13-11-39-26-43(71)27-46(51(39)44)53-52(60)54-47(30-62-53)55(68-21-7-8-37(2)31-68)64-56(63-54)73-36-58(17-18-58)35-66-24-19-57(20-25-66)28-42(29-57)67-22-15-38(16-23-67)45-10-6-9-40(33-69)48(45)32-65(4)41(34-70)12-14-50(72)61-3/h6,9-11,13,26-27,30,33-34,37-38,41-42,71H,5,7-8,12,14-25,28-29,31-32,35-36H2,1-4H3,(H,61,72)/t37-,41?/m0/s1
• InChIKey: NQCSLJJIZCNLFD-ZGLUAFTOSA-N
• XLogP: 9.25
• TPSA: 144.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.26
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (CID 171786298) is 4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](C)C5)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8cccc(C=O)c8CN(C)C(C=O)CCC(=O)NC)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?

The InChIKey is NQCSLJJIZCNLFD-ZGLUAFTOSA-N. The full InChI is InChI=1S/C58H72F2N8O5/c1-5-44-49(59)13-11-39-26-43(71)27-46(51(39)44)53-52(60)54-47(30-62-53)55(68-21-7-8-37(2)31-68)64-56(63-54)73-36-58(17-18-58)35-66-24-19-57(20-25-66)28-42(29-57)67-22-15-38(16-23-67)45-10-6-9-40(33-69)48(45)32-65(4)41(34-70)12-14-50(72)61-3/h6,9-11,13,26-27,30,33-34,37-38,41-42,71H,5,7-8,12,14-25,28-29,31-32,35-36H2,1-4H3,(H,61,72)/t37-,41?/m0/s1.

What are the key properties of 4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?

4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 999.26 g/mol, XLogP of 9.25, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 171786298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).