tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C31H32FN5O5 — CID 168999918

About tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168999918) has the molecular formula C31H32FN5O5 and a molecular weight of 573.63 g/mol. Its IUPAC name is tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 168999918
• Molecular Formula: C31H32FN5O5
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.24
• IUPAC Name: tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCC=O)nc4c3F)c12
• InChI: InChI=1S/C31H32FN5O5/c1-17-6-5-7-18-12-21(39)13-22(24(17)18)26-25(32)27-23(14-33-26)28(35-29(34-27)41-11-10-38)36-15-19-8-9-20(16-36)37(19)30(40)42-31(2,3)4/h5-7,10,12-14,19-20,39H,8-9,11,15-16H2,1-4H3
• InChIKey: QIKFYGNUAJOSRY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 168999918) is tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCC=O)nc4c3F)c12.

What is the InChIKey of tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is QIKFYGNUAJOSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O5/c1-17-6-5-7-18-12-21(39)13-22(24(17)18)26-25(32)27-23(14-33-26)28(35-29(34-27)41-11-10-38)36-15-19-8-9-20(16-36)37(19)30(40)42-31(2,3)4/h5-7,10,12-14,19-20,39H,8-9,11,15-16H2,1-4H3.

What are the key properties of tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 573.63 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168999918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).