N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide

C45H51FN8O4 — CID 176552177

About N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide

N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide (PubChem CID 176552177) has the molecular formula C45H51FN8O4 and a molecular weight of 786.95 g/mol. Its IUPAC name is N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide
• PubChem CID: 176552177
• Molecular Formula: C45H51FN8O4
• Molecular Weight: 786.95 g/mol
• Exact Mass: 786.40
• IUPAC Name: N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide
• SMILES: C#Cc1cccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCN(CCN(CC)C(=O)c6cc(C(C)C)c(O)cc6O)CC5)nc4c3F)c12
• InChI: InChI=1S/C45H51FN8O4/c1-5-29-9-7-10-30-11-8-12-33(39(29)30)41-40(46)42-36(25-47-41)43(54-26-31-13-14-32(27-54)48-31)50-45(49-42)58-22-21-52-17-15-51(16-18-52)19-20-53(6-2)44(57)35-23-34(28(3)4)37(55)24-38(35)56/h1,7-12,23-25,28,31-32,48,55-56H,6,13-22,26-27H2,2-4H3
• InChIKey: LVMDTLFOQBMNIR-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 130.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.95
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide?

The IUPAC name of N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide (CID 176552177) is N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide is C#Cc1cccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCN(CCN(CC)C(=O)c6cc(C(C)C)c(O)cc6O)CC5)nc4c3F)c12.

What is the InChIKey of N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide?

The InChIKey is LVMDTLFOQBMNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51FN8O4/c1-5-29-9-7-10-30-11-8-12-33(39(29)30)41-40(46)42-36(25-47-41)43(54-26-31-13-14-32(27-54)48-31)50-45(49-42)58-22-21-52-17-15-51(16-18-52)19-20-53(6-2)44(57)35-23-34(28(3)4)37(55)24-38(35)56/h1,7-12,23-25,28,31-32,48,55-56H,6,13-22,26-27H2,2-4H3.

What are the key properties of N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide?

N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide has a molecular weight of 786.95 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide is sourced from PubChem (CID 176552177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).