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

C59H72BBrN8O10 — CID 159800026

IUPAC3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCOCC3)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCOCC3)c1
InChIInChI=1S/C24H26N4O3.C21H23BrN2O3.C14H23BN2O4/c1-30-22-4-2-3-18(13-22)16-28-23(29)27(17-24(28)9-11-31-12-10-24)21-7-5-19(6-8-21)20-14-25-26-15-20;1-26-19-4-2-3-16(13-19)14-24-20(25)23(18-7-5-17(22)6-8-18)15-21(24)9-11-27-12-10-21;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2-8,13-15H,9-12,16-17H2,1H3,(H,25,26);2-8,13H,9-12,14-15H2,1H3;8-9H,1-7H3
InChIKeyNJRANRVMYMUVHP-UHFFFAOYSA-N
MW1143.99 g/mol
LogP10.49
Rot. Bonds10

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

3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 159800026) has the molecular formula C59H72BBrN8O10 and a molecular weight of 1143.99 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
PubChem CID159800026
Molecular FormulaC59H72BBrN8O10
Molecular Weight1143.99 g/mol
Exact Mass1142.46
IUPAC Name3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCOCC3)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCOCC3)c1
InChIInChI=1S/C24H26N4O3.C21H23BrN2O3.C14H23BN2O4/c1-30-22-4-2-3-18(13-22)16-28-23(29)27(17-24(28)9-11-31-12-10-24)21-7-5-19(6-8-21)20-14-25-26-15-20;1-26-19-4-2-3-16(13-19)14-24-20(25)23(18-7-5-17(22)6-8-18)15-21(24)9-11-27-12-10-21;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2-8,13-15H,9-12,16-17H2,1H3,(H,25,26);2-8,13H,9-12,14-15H2,1H3;8-9H,1-7H3
InChIKeyNJRANRVMYMUVHP-UHFFFAOYSA-N
XLogP10.49
TPSA175.28 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.99
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one (CID 159800026) is 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[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)CC23CCOCC3)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCOCC3)c1.
What is the InChIKey of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is NJRANRVMYMUVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3.C21H23BrN2O3.C14H23BN2O4/c1-30-22-4-2-3-18(13-22)16-28-23(29)27(17-24(28)9-11-31-12-10-24)21-7-5-19(6-8-21)20-14-25-26-15-20;1-26-19-4-2-3-16(13-19)14-24-20(25)23(18-7-5-17(22)6-8-18)15-21(24)9-11-27-12-10-21;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2-8,13-15H,9-12,16-17H2,1H3,(H,25,26);2-8,13H,9-12,14-15H2,1H3;8-9H,1-7H3.
What are the key properties of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 1143.99 g/mol, XLogP of 10.49, 10 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-oxa-1,3-diazaspiro[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]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 159800026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).