4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide

C58H65F2N9O7 — CID 171072431

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide (PubChem CID 171072431) has the molecular formula C58H65F2N9O7 and a molecular weight of 1038.21 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide
• PubChem CID: 171072431
• Molecular Formula: C58H65F2N9O7
• Molecular Weight: 1038.21 g/mol
• Exact Mass: 1037.50
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCC(COC)N5CC(=C)C6)nc4c3F)c12.Cc1c(CCC2CCN(C=O)CC2)cccc1CN(C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C36H36F2N6O3.C22H29N3O4/c1-4-26-29(37)8-5-21-11-25(45)12-27(30(21)26)32-31(38)33-28(14-39-32)34(43-16-22-6-7-23(17-43)40-22)42-35(41-33)47-19-36-10-9-24(18-46-3)44(36)15-20(2)13-36;1-16-18(6-5-17-9-11-24(14-26)12-10-17)3-2-4-19(16)13-25(15-27)20-7-8-21(28)23-22(20)29/h1,5,8,11-12,14,22-24,40,45H,2,6-7,9-10,13,15-19H2,3H3;2-4,14-15,17,20H,5-13H2,1H3,(H,23,28,29)
• InChIKey: PYPXSSILGQZASF-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 182.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.21
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide (CID 171072431) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCC(COC)N5CC(=C)C6)nc4c3F)c12.Cc1c(CCC2CCN(C=O)CC2)cccc1CN(C=O)C1CCC(=O)NC1=O.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide?

The InChIKey is PYPXSSILGQZASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N6O3.C22H29N3O4/c1-4-26-29(37)8-5-21-11-25(45)12-27(30(21)26)32-31(38)33-28(14-39-32)34(43-16-22-6-7-23(17-43)40-22)42-35(41-33)47-19-36-10-9-24(18-46-3)44(36)15-20(2)13-36;1-16-18(6-5-17-9-11-24(14-26)12-10-17)3-2-4-19(16)13-25(15-27)20-7-8-21(28)23-22(20)29/h1,5,8,11-12,14,22-24,40,45H,2,6-7,9-10,13,15-19H2,3H3;2-4,14-15,17,20H,5-13H2,1H3,(H,23,28,29).

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide has a molecular weight of 1038.21 g/mol, XLogP of 6.50, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-(2,6-dioxopiperidin-3-yl)-N-[[3-[2-(1-formylpiperidin-4-yl)ethyl]-2-methylphenyl]methyl]formamide is sourced from PubChem (CID 171072431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).