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

C61H78BBrN10O12S2 — CID 159279480

IUPAC3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methylsulfonyl-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-methylsulfonyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[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)CC23CCN(S(C)(=O)=O)CC3)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCN(S(C)(=O)=O)CC3)c1
InChIInChI=1S/C25H29N5O4S.C22H26BrN3O4S.C14H23BN2O4/c1-34-23-5-3-4-19(14-23)17-30-24(31)29(18-25(30)10-12-28(13-11-25)35(2,32)33)22-8-6-20(7-9-22)21-15-26-27-16-21;1-30-20-5-3-4-17(14-20)15-26-21(27)25(19-8-6-18(23)7-9-19)16-22(26)10-12-24(13-11-22)31(2,28)29;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h3-9,14-16H,10-13,17-18H2,1-2H3,(H,26,27);3-9,14H,10-13,15-16H2,1-2H3;8-9H,1-7H3
InChIKeyKYSOULICDWSEDW-UHFFFAOYSA-N
MW1298.20 g/mol
LogP8.98
Rot. Bonds12

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

3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methylsulfonyl-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-methylsulfonyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 159279480) has the molecular formula C61H78BBrN10O12S2 and a molecular weight of 1298.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methylsulfonyl-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-methylsulfonyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methylsulfonyl-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-methylsulfonyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID159279480
Molecular FormulaC61H78BBrN10O12S2
Molecular Weight1298.20 g/mol
Exact Mass1296.45
IUPAC Name3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methylsulfonyl-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-methylsulfonyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[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)CC23CCN(S(C)(=O)=O)CC3)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCN(S(C)(=O)=O)CC3)c1
InChIInChI=1S/C25H29N5O4S.C22H26BrN3O4S.C14H23BN2O4/c1-34-23-5-3-4-19(14-23)17-30-24(31)29(18-25(30)10-12-28(13-11-25)35(2,32)33)22-8-6-20(7-9-22)21-15-26-27-16-21;1-30-20-5-3-4-17(14-20)15-26-21(27)25(19-8-6-18(23)7-9-19)16-22(26)10-12-24(13-11-22)31(2,28)29;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h3-9,14-16H,10-13,17-18H2,1-2H3,(H,26,27);3-9,14H,10-13,15-16H2,1-2H3;8-9H,1-7H3
InChIKeyKYSOULICDWSEDW-UHFFFAOYSA-N
XLogP8.98
TPSA231.58 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.20
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 159279480) is 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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(S(C)(=O)=O)CC3)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCN(S(C)(=O)=O)CC3)c1.
What is the InChIKey of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methylsulfonyl-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-methylsulfonyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is KYSOULICDWSEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S.C22H26BrN3O4S.C14H23BN2O4/c1-34-23-5-3-4-19(14-23)17-30-24(31)29(18-25(30)10-12-28(13-11-25)35(2,32)33)22-8-6-20(7-9-22)21-15-26-27-16-21;1-30-20-5-3-4-17(14-20)15-26-21(27)25(19-8-6-18(23)7-9-19)16-22(26)10-12-24(13-11-22)31(2,28)29;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h3-9,14-16H,10-13,17-18H2,1-2H3,(H,26,27);3-9,14H,10-13,15-16H2,1-2H3;8-9H,1-7H3.
What are the key properties of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methylsulfonyl-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-methylsulfonyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?
3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methylsulfonyl-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-methylsulfonyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 1298.20 g/mol, XLogP of 8.98, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methylsulfonyl-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-methylsulfonyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 159279480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).