N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide

C49H61F2N9O6 — CID 170277014

About N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide

N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide (PubChem CID 170277014) has the molecular formula C49H61F2N9O6 and a molecular weight of 910.08 g/mol. Its IUPAC name is N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide.

Molecular Properties

• Compound Name: N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide
• PubChem CID: 170277014
• Molecular Formula: C49H61F2N9O6
• Molecular Weight: 910.08 g/mol
• Exact Mass: 909.47
• IUPAC Name: N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5C[C@@H](NC(=O)CCCCCCC(=O)NC(C(=O)N6CC[C@@H](O)C6)C(C)(C)C)CN5C)nc4c3F)c12
• InChI: InChI=1S/C49H61F2N9O6/c1-6-35-38(50)16-13-28-19-34(62)21-36(41(28)35)43-42(51)44-37(22-52-43)46(60-24-29-14-15-30(25-60)53-29)57-48(56-44)66-27-32-20-31(23-58(32)5)54-39(63)11-9-7-8-10-12-40(64)55-45(49(2,3)4)47(65)59-18-17-33(61)26-59/h1,13,16,19,21-22,29-33,45,53,61-62H,7-12,14-15,17-18,20,23-27H2,2-5H3,(H,54,63)(H,55,64)/t29?,30?,31-,32?,33-,45?/m1/s1
• InChIKey: XCDBYJHQLVSFFA-OHEXPSSCSA-N
• XLogP: 4.78
• TPSA: 185.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.08
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

The IUPAC name of N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide (CID 170277014) is N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide.

What is the SMILES notation for N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

The canonical SMILES for N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5C[C@@H](NC(=O)CCCCCCC(=O)NC(C(=O)N6CC[C@@H](O)C6)C(C)(C)C)CN5C)nc4c3F)c12.

What is the InChIKey of N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

The InChIKey is XCDBYJHQLVSFFA-OHEXPSSCSA-N. The full InChI is InChI=1S/C49H61F2N9O6/c1-6-35-38(50)16-13-28-19-34(62)21-36(41(28)35)43-42(51)44-37(22-52-43)46(60-24-29-14-15-30(25-60)53-29)57-48(56-44)66-27-32-20-31(23-58(32)5)54-39(63)11-9-7-8-10-12-40(64)55-45(49(2,3)4)47(65)59-18-17-33(61)26-59/h1,13,16,19,21-22,29-33,45,53,61-62H,7-12,14-15,17-18,20,23-27H2,2-5H3,(H,54,63)(H,55,64)/t29?,30?,31-,32?,33-,45?/m1/s1.

What are the key properties of N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide has a molecular weight of 910.08 g/mol, XLogP of 4.78, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-N'-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide is sourced from PubChem (CID 170277014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).