3-(4-bromophenyl)-8-(2-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one)

C92H119BBrN15O13 — CID 158344098

About 3-(4-bromophenyl)-8-(2-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-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-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one) (PubChem CID 158344098) has the molecular formula C92H119BBrN15O13 and a molecular weight of 1733.77 g/mol. Its IUPAC name is 3-(4-bromophenyl)-8-(2-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-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-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one)
• PubChem CID: 158344098
• Molecular Formula: C92H119BBrN15O13
• Molecular Weight: 1733.77 g/mol
• Exact Mass: 1731.84
• IUPAC Name: 3-(4-bromophenyl)-8-(2-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-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)O)CC3)c1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(CC(C)O)CC3)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCN(CC(C)O)CC3)c1
• InChI: InChI=1S/2C27H33N5O3.C24H30BrN3O3.C14H23BN2O4/c2*1-20(33)17-30-12-10-27(11-13-30)19-31(24-8-6-22(7-9-24)23-15-28-29-16-23)26(34)32(27)18-21-4-3-5-25(14-21)35-2;1-18(29)15-26-12-10-24(11-13-26)17-27(21-8-6-20(25)7-9-21)23(30)28(24)16-19-4-3-5-22(14-19)31-2;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2*3-9,14-16,20,33H,10-13,17-19H2,1-2H3,(H,28,29);3-9,14,18,29H,10-13,15-17H2,1-2H3;8-9H,1-7H3
• InChIKey: GRNCXMBLAWTLGA-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 288.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1733.77
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-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-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one) (CID 158344098) is 3-(4-bromophenyl)-8-(2-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-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-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-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-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-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)O)CC3)c1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(CC(C)O)CC3)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCN(CC(C)O)CC3)c1.

What is the InChIKey of 3-(4-bromophenyl)-8-(2-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one)?

The InChIKey is GRNCXMBLAWTLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H33N5O3.C24H30BrN3O3.C14H23BN2O4/c2*1-20(33)17-30-12-10-27(11-13-30)19-31(24-8-6-22(7-9-24)23-15-28-29-16-23)26(34)32(27)18-21-4-3-5-25(14-21)35-2;1-18(29)15-26-12-10-24(11-13-26)17-27(21-8-6-20(25)7-9-21)23(30)28(24)16-19-4-3-5-22(14-19)31-2;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2*3-9,14-16,20,33H,10-13,17-19H2,1-2H3,(H,28,29);3-9,14,18,29H,10-13,15-17H2,1-2H3;8-9H,1-7H3.

What are the key properties of 3-(4-bromophenyl)-8-(2-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-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-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-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 1733.77 g/mol, XLogP of 13.57, 21 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-8-(2-hydroxypropyl)-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;bis(8-(2-hydroxypropyl)-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 158344098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).