4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C56H62F2N10O8 — CID 171072730

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 171072730) has the molecular formula C56H62F2N10O8 and a molecular weight of 1041.17 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 171072730
• Molecular Formula: C56H62F2N10O8
• Molecular Weight: 1041.17 g/mol
• Exact Mass: 1040.47
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCC(COC)N5CC(=C)C6)nc4c3F)c12.CNC(=O)C(CCC=O)N1C(=O)c2cccc(NCCCCCNC=O)c2C1=O
• InChI: InChI=1S/C36H36F2N6O3.C20H26N4O5/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;1-21-18(27)16(9-6-12-25)24-19(28)14-7-5-8-15(17(14)20(24)29)23-11-4-2-3-10-22-13-26/h1,5,8,11-12,14,22-24,40,45H,2,6-7,9-10,13,15-19H2,3H3;5,7-8,12-13,16,23H,2-4,6,9-11H2,1H3,(H,21,27)(H,22,26)/t22?,23?,24?,36-;/m0./s1
• InChIKey: UGWWPRGFYFKLTM-KMYXBOSJSA-N
• XLogP: 5.64
• TPSA: 220.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.17
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 171072730) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCC(COC)N5CC(=C)C6)nc4c3F)c12.CNC(=O)C(CCC=O)N1C(=O)c2cccc(NCCCCCNC=O)c2C1=O.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is UGWWPRGFYFKLTM-KMYXBOSJSA-N. The full InChI is InChI=1S/C36H36F2N6O3.C20H26N4O5/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;1-21-18(27)16(9-6-12-25)24-19(28)14-7-5-8-15(17(14)20(24)29)23-11-4-2-3-10-22-13-26/h1,5,8,11-12,14,22-24,40,45H,2,6-7,9-10,13,15-19H2,3H3;5,7-8,12-13,16,23H,2-4,6,9-11H2,1H3,(H,21,27)(H,22,26)/t22?,23?,24?,36-;/m0./s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 1041.17 g/mol, XLogP of 5.64, 20 rotatable bonds, 5 hydrogen bond donors, and 15 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-[[(8S)-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;2-[4-(5-formamidopentylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 171072730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).