4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine

C30H34FN5O5 — CID 168999556

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine (PubChem CID 168999556) has the molecular formula C30H34FN5O5 and a molecular weight of 563.63 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine
• PubChem CID: 168999556
• Molecular Formula: C30H34FN5O5
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.25
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine
• SMILES: COCOc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC(OC)OC)nc3c2F)c2c(C)cccc2c1
• InChI: InChI=1S/C30H34FN5O5/c1-17-6-5-7-18-10-21(41-16-37-2)11-22(25(17)18)27-26(31)28-23(12-32-27)29(36-13-19-8-9-20(14-36)33-19)35-30(34-28)40-15-24(38-3)39-4/h5-7,10-12,19-20,24,33H,8-9,13-16H2,1-4H3
• InChIKey: VDBXKMOVRKPYEC-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 100.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine (CID 168999556) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine is COCOc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC(OC)OC)nc3c2F)c2c(C)cccc2c1.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine?

The InChIKey is VDBXKMOVRKPYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O5/c1-17-6-5-7-18-10-21(41-16-37-2)11-22(25(17)18)27-26(31)28-23(12-32-27)29(36-13-19-8-9-20(14-36)33-19)35-30(34-28)40-15-24(38-3)39-4/h5-7,10-12,19-20,24,33H,8-9,13-16H2,1-4H3.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine has a molecular weight of 563.63 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-dimethoxyethoxy)-8-fluoro-7-[3-(methoxymethoxy)-8-methylnaphthalen-1-yl]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 168999556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).