1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde

C33H34F2N4O6 — CID 171658154

About 1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde

1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde (PubChem CID 171658154) has the molecular formula C33H34F2N4O6 and a molecular weight of 620.65 g/mol. Its IUPAC name is 1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde
• PubChem CID: 171658154
• Molecular Formula: C33H34F2N4O6
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.24
• IUPAC Name: 1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCOCC6(CCO6)C5)nc(OCC5(C=O)CC5)nc4c3F)c12
• InChI: InChI=1S/C33H34F2N4O6/c1-3-22-25(34)5-4-20-12-21(44-19-41-2)13-23(26(20)22)28-27(35)29-24(14-36-28)30(38-31(37-29)43-17-32(16-40)6-7-32)39-9-11-42-18-33(15-39)8-10-45-33/h4-5,12-14,16H,3,6-11,15,17-19H2,1-2H3
• InChIKey: PVRKDTCLZNJQPR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 105.13 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde?

The IUPAC name of 1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde (CID 171658154) is 1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde.

What is the SMILES notation for 1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde?

The canonical SMILES for 1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde is CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCOCC6(CCO6)C5)nc(OCC5(C=O)CC5)nc4c3F)c12.

What is the InChIKey of 1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde?

The InChIKey is PVRKDTCLZNJQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O6/c1-3-22-25(34)5-4-20-12-21(44-19-41-2)13-23(26(20)22)28-27(35)29-24(14-36-28)30(38-31(37-29)43-17-32(16-40)6-7-32)39-9-11-42-18-33(15-39)8-10-45-33/h4-5,12-14,16H,3,6-11,15,17-19H2,1-2H3.

What are the key properties of 1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde?

1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde has a molecular weight of 620.65 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 171658154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).