3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

C67H90BBrN10O10 — CID 161403764

About 3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 161403764) has the molecular formula C67H90BBrN10O10 and a molecular weight of 1286.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 161403764
• Molecular Formula: C67H90BBrN10O10
• Molecular Weight: 1286.23 g/mol
• Exact Mass: 1284.61
• IUPAC Name: 3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(CC(C)(C)O)CC3)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCN(CC(C)(C)O)CC3)c1
• InChI: InChI=1S/C28H35N5O3.C25H32BrN3O3.C14H23BN2O4/c1-27(2,35)19-31-13-11-28(12-14-31)20-32(24-9-7-22(8-10-24)23-16-29-30-17-23)26(34)33(28)18-21-5-4-6-25(15-21)36-3;1-24(2,31)17-27-13-11-25(12-14-27)18-28(21-9-7-20(26)8-10-21)23(30)29(25)16-19-5-4-6-22(15-19)32-3;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h4-10,15-17,35H,11-14,18-20H2,1-3H3,(H,29,30);4-10,15,31H,11-14,16-18H2,1-3H3;8-9H,1-7H3
• InChIKey: VUOMGUUCLFUVNZ-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 203.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.23
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 161403764) is 3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(CC(C)(C)O)CC3)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCN(CC(C)(C)O)CC3)c1.

What is the InChIKey of 3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is VUOMGUUCLFUVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3.C25H32BrN3O3.C14H23BN2O4/c1-27(2,35)19-31-13-11-28(12-14-31)20-32(24-9-7-22(8-10-24)23-16-29-30-17-23)26(34)33(28)18-21-5-4-6-25(15-21)36-3;1-24(2,31)17-27-13-11-25(12-14-27)18-28(21-9-7-20(26)8-10-21)23(30)29(25)16-19-5-4-6-22(15-19)32-3;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h4-10,15-17,35H,11-14,18-20H2,1-3H3,(H,29,30);4-10,15,31H,11-14,16-18H2,1-3H3;8-9H,1-7H3.

What are the key properties of 3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 1286.23 g/mol, XLogP of 10.60, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 161403764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).