6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one)

C80H92BBrN12O10 — CID 158742299

About 6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one)

6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one) (PubChem CID 158742299) has the molecular formula C80H92BBrN12O10 and a molecular weight of 1472.41 g/mol. Its IUPAC name is 6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one).

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one)
• PubChem CID: 158742299
• Molecular Formula: C80H92BBrN12O10
• Molecular Weight: 1472.41 g/mol
• Exact Mass: 1470.63
• IUPAC Name: 6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one)
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(C(C)N2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CC3)c1.COc1cccc(C(C)N2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CC3)c1.COc1cccc(C(C)N2C(=O)N(c3ccc(Br)cc3)CC23CC3)c1
• InChI: InChI=1S/2C23H24N4O2.C20H21BrN2O2.C14H23BN2O4/c2*1-16(18-4-3-5-21(12-18)29-2)27-22(28)26(15-23(27)10-11-23)20-8-6-17(7-9-20)19-13-24-25-14-19;1-14(15-4-3-5-18(12-15)25-2)23-19(24)22(13-20(23)10-11-20)17-8-6-16(21)7-9-17;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2*3-9,12-14,16H,10-11,15H2,1-2H3,(H,24,25);3-9,12,14H,10-11,13H2,1-2H3;8-9H,1-7H3
• InChIKey: IMLHKCDJALBMII-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 218.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.41
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one)?

The IUPAC name of 6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one) (CID 158742299) is 6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one).

What is the SMILES notation for 6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one)?

The canonical SMILES for 6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one) is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(C(C)N2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CC3)c1.COc1cccc(C(C)N2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CC3)c1.COc1cccc(C(C)N2C(=O)N(c3ccc(Br)cc3)CC23CC3)c1.

What is the InChIKey of 6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one)?

The InChIKey is IMLHKCDJALBMII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H24N4O2.C20H21BrN2O2.C14H23BN2O4/c2*1-16(18-4-3-5-21(12-18)29-2)27-22(28)26(15-23(27)10-11-23)20-8-6-17(7-9-20)19-13-24-25-14-19;1-14(15-4-3-5-18(12-15)25-2)23-19(24)22(13-20(23)10-11-20)17-8-6-16(21)7-9-17;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2*3-9,12-14,16H,10-11,15H2,1-2H3,(H,24,25);3-9,12,14H,10-11,13H2,1-2H3;8-9H,1-7H3.

What are the key properties of 6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one)?

6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one) has a molecular weight of 1472.41 g/mol, XLogP of 16.20, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-4-[1-(3-methoxyphenyl)ethyl]-4,6-diazaspiro[2.4]heptan-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-[1-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one) is sourced from PubChem (CID 158742299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).