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

C65H82BBrN10O10 — CID 157342841

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

3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-propanoyl-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;1-[(3-methoxyphenyl)methyl]-8-propanoyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 157342841) has the molecular formula C65H82BBrN10O10 and a molecular weight of 1254.15 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-propanoyl-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;1-[(3-methoxyphenyl)methyl]-8-propanoyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-propanoyl-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;1-[(3-methoxyphenyl)methyl]-8-propanoyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 157342841
• Molecular Formula: C65H82BBrN10O10
• Molecular Weight: 1254.15 g/mol
• Exact Mass: 1252.55
• IUPAC Name: 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-propanoyl-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;1-[(3-methoxyphenyl)methyl]-8-propanoyl-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.CCC(=O)N1CCC2(CC1)CN(c1ccc(-c3cn[nH]c3)cc1)C(=O)N2Cc1cccc(OC)c1.CCC(=O)N1CCC2(CC1)CN(c1ccc(Br)cc1)C(=O)N2Cc1cccc(OC)c1
• InChI: InChI=1S/C27H31N5O3.C24H28BrN3O3.C14H23BN2O4/c1-3-25(33)30-13-11-27(12-14-30)19-31(23-9-7-21(8-10-23)22-16-28-29-17-22)26(34)32(27)18-20-5-4-6-24(15-20)35-2;1-3-22(29)26-13-11-24(12-14-26)17-27(20-9-7-19(25)8-10-20)23(30)28(24)16-18-5-4-6-21(15-18)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/h4-10,15-17H,3,11-14,18-19H2,1-2H3,(H,28,29);4-10,15H,3,11-14,16-17H2,1-2H3;8-9H,1-7H3
• InChIKey: BGPIZIXZEWEPLE-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 197.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.15
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-propanoyl-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;1-[(3-methoxyphenyl)methyl]-8-propanoyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 157342841) is 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-propanoyl-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;1-[(3-methoxyphenyl)methyl]-8-propanoyl-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)-1-[(3-methoxyphenyl)methyl]-8-propanoyl-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;1-[(3-methoxyphenyl)methyl]-8-propanoyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-propanoyl-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;1-[(3-methoxyphenyl)methyl]-8-propanoyl-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.CCC(=O)N1CCC2(CC1)CN(c1ccc(-c3cn[nH]c3)cc1)C(=O)N2Cc1cccc(OC)c1.CCC(=O)N1CCC2(CC1)CN(c1ccc(Br)cc1)C(=O)N2Cc1cccc(OC)c1.

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

The InChIKey is BGPIZIXZEWEPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3.C24H28BrN3O3.C14H23BN2O4/c1-3-25(33)30-13-11-27(12-14-30)19-31(23-9-7-21(8-10-23)22-16-28-29-17-22)26(34)32(27)18-20-5-4-6-24(15-20)35-2;1-3-22(29)26-13-11-24(12-14-26)17-27(20-9-7-19(25)8-10-20)23(30)28(24)16-18-5-4-6-21(15-18)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/h4-10,15-17H,3,11-14,18-19H2,1-2H3,(H,28,29);4-10,15H,3,11-14,16-17H2,1-2H3;8-9H,1-7H3.

What are the key properties of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-propanoyl-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;1-[(3-methoxyphenyl)methyl]-8-propanoyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-propanoyl-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;1-[(3-methoxyphenyl)methyl]-8-propanoyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 1254.15 g/mol, XLogP of 10.94, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-propanoyl-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;1-[(3-methoxyphenyl)methyl]-8-propanoyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 157342841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).