tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole

C56H66BBrN10O8 — CID 167711694

About tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole

tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole (PubChem CID 167711694) has the molecular formula C56H66BBrN10O8 and a molecular weight of 1097.92 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole
• PubChem CID: 167711694
• Molecular Formula: C56H66BBrN10O8
• Molecular Weight: 1097.92 g/mol
• Exact Mass: 1096.43
• IUPAC Name: tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole
• SMILES: CC(C)(C)OC(=O)NC1CC(Oc2ncc(Br)cn2)C1.Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(NC(=O)OC(C)(C)C)C4)nc3)cc21.Cn1c2ccncc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
• InChI: InChI=1S/C25H27N5O3.C18H21BN2O2.C13H18BrN3O3/c1-25(2,3)33-24(31)29-17-10-18(11-17)32-23-27-12-16(13-28-23)15-5-6-19-20-14-26-8-7-21(20)30(4)22(19)9-15;1-17(2)18(3,4)23-19(22-17)12-6-7-13-14-11-20-9-8-15(14)21(5)16(13)10-12;1-13(2,3)20-12(18)17-9-4-10(5-9)19-11-15-6-8(14)7-16-11/h5-9,12-14,17-18H,10-11H2,1-4H3,(H,29,31);6-11H,1-5H3;6-7,9-10H,4-5H2,1-3H3,(H,17,18)
• InChIKey: ZXYXDGDOUOVSLB-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 200.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.92
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole?

The IUPAC name of tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole (CID 167711694) is tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole.

What is the SMILES notation for tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole?

The canonical SMILES for tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole is CC(C)(C)OC(=O)NC1CC(Oc2ncc(Br)cn2)C1.Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(NC(=O)OC(C)(C)C)C4)nc3)cc21.Cn1c2ccncc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.

What is the InChIKey of tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole?

The InChIKey is ZXYXDGDOUOVSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3.C18H21BN2O2.C13H18BrN3O3/c1-25(2,3)33-24(31)29-17-10-18(11-17)32-23-27-12-16(13-28-23)15-5-6-19-20-14-26-8-7-21(20)30(4)22(19)9-15;1-17(2)18(3,4)23-19(22-17)12-6-7-13-14-11-20-9-8-15(14)21(5)16(13)10-12;1-13(2,3)20-12(18)17-9-4-10(5-9)19-11-15-6-8(14)7-16-11/h5-9,12-14,17-18H,10-11H2,1-4H3,(H,29,31);6-11H,1-5H3;6-7,9-10H,4-5H2,1-3H3,(H,17,18).

What are the key properties of tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole?

tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole has a molecular weight of 1097.92 g/mol, XLogP of 10.32, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(5-bromopyrimidin-2-yl)oxycyclobutyl]carbamate;tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate;5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole is sourced from PubChem (CID 167711694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).