5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal

C38H46FN5O4 — CID 174273100

About 5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal

5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal (PubChem CID 174273100) has the molecular formula C38H46FN5O4 and a molecular weight of 655.82 g/mol. Its IUPAC name is 5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal.

Molecular Properties

• Compound Name: 5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal
• PubChem CID: 174273100
• Molecular Formula: C38H46FN5O4
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.35
• IUPAC Name: 5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C6)C5)nc(OC[C@@H]5CCCN5CCCCC=O)nc4c3F)c12
• InChI: InChI=1S/C38H46FN5O4/c1-3-27-9-7-10-28-18-30(48-24-46-2)19-31(33(27)28)35-34(39)36-32(20-40-35)37(44-21-25-12-13-26(17-25)22-44)42-38(41-36)47-23-29-11-8-15-43(29)14-5-4-6-16-45/h7,9-10,16,18-20,25-26,29H,3-6,8,11-15,17,21-24H2,1-2H3/t25?,26?,29-/m0/s1
• InChIKey: ACMBGCUOWFQAQJ-XSLSENLXSA-N
• XLogP: 6.98
• TPSA: 89.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal?

The IUPAC name of 5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal (CID 174273100) is 5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal.

What is the SMILES notation for 5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal?

The canonical SMILES for 5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C6)C5)nc(OC[C@@H]5CCCN5CCCCC=O)nc4c3F)c12.

What is the InChIKey of 5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal?

The InChIKey is ACMBGCUOWFQAQJ-XSLSENLXSA-N. The full InChI is InChI=1S/C38H46FN5O4/c1-3-27-9-7-10-28-18-30(48-24-46-2)19-31(33(27)28)35-34(39)36-32(20-40-35)37(44-21-25-12-13-26(17-25)22-44)42-38(41-36)47-23-29-11-8-15-43(29)14-5-4-6-16-45/h7,9-10,16,18-20,25-26,29H,3-6,8,11-15,17,21-24H2,1-2H3/t25?,26?,29-/m0/s1.

What are the key properties of 5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal?

5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal has a molecular weight of 655.82 g/mol, XLogP of 6.98, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanal is sourced from PubChem (CID 174273100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).