3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C52H71BrN6O6 — CID 159260668

IUPAC3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESBrc1cccnc1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(O)c1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(Oc2cccnc2)c1
InChIInChI=1S/C26H35N3O3.C21H32N2O3.C5H4BrN/c1-20-8-9-21(23(17-20)31-22-7-5-13-27-18-22)19-29-14-6-10-26(29)11-15-28(16-12-26)24(30)32-25(2,3)4;1-16-6-7-17(18(24)14-16)15-23-11-5-8-21(23)9-12-22(13-10-21)19(25)26-20(2,3)4;6-5-2-1-3-7-4-5/h5,7-9,13,17-18H,6,10-12,14-16,19H2,1-4H3;6-7,14,24H,5,8-13,15H2,1-4H3;1-4H
InChIKeyKWLSGLFVLRZQIQ-UHFFFAOYSA-N
MW956.08 g/mol
LogP11.46
Rot. Bonds6

About 3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 159260668) has the molecular formula C52H71BrN6O6 and a molecular weight of 956.08 g/mol. Its IUPAC name is 3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID159260668
Molecular FormulaC52H71BrN6O6
Molecular Weight956.08 g/mol
Exact Mass954.46
IUPAC Name3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESBrc1cccnc1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(O)c1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(Oc2cccnc2)c1
InChIInChI=1S/C26H35N3O3.C21H32N2O3.C5H4BrN/c1-20-8-9-21(23(17-20)31-22-7-5-13-27-18-22)19-29-14-6-10-26(29)11-15-28(16-12-26)24(30)32-25(2,3)4;1-16-6-7-17(18(24)14-16)15-23-11-5-8-21(23)9-12-22(13-10-21)19(25)26-20(2,3)4;6-5-2-1-3-7-4-5/h5,7-9,13,17-18H,6,10-12,14-16,19H2,1-4H3;6-7,14,24H,5,8-13,15H2,1-4H3;1-4H
InChIKeyKWLSGLFVLRZQIQ-UHFFFAOYSA-N
XLogP11.46
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.08
LogP ≤ 511.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-(1-methoxycarbonylcyclopropyl)oxy-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methyl 1-(2-formyl-5-methylphenoxy)cyclopropane-1-carboxylate
CID 164989637
tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142755165
tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 157149578
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-ylpiperidine-4-carboxylic acid
CID 54382242
(3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155852981
tert-butyl 4-hydroxy-4-[(E)-2-pyridin-3-ylethenyl]piperidine-1-carboxylate
CID 58393206
2-bromo-4-methylbenzoic acid;tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 158585256
tert-butyl 4-hydroxy-4-[2-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 69152676
tert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole
CID 158984307
3-[5-bromo-2-(piperidin-1-ylmethyl)phenoxy]pyridine
CID 68851049
tert-butyl 4-(2-formyl-5-methylphenoxy)butanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-methyl-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 157323544
tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 158060277

Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 159260668) is 3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is Brc1cccnc1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(O)c1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(Oc2cccnc2)c1.
What is the InChIKey of 3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is KWLSGLFVLRZQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3.C21H32N2O3.C5H4BrN/c1-20-8-9-21(23(17-20)31-22-7-5-13-27-18-22)19-29-14-6-10-26(29)11-15-28(16-12-26)24(30)32-25(2,3)4;1-16-6-7-17(18(24)14-16)15-23-11-5-8-21(23)9-12-22(13-10-21)19(25)26-20(2,3)4;6-5-2-1-3-7-4-5/h5,7-9,13,17-18H,6,10-12,14-16,19H2,1-4H3;6-7,14,24H,5,8-13,15H2,1-4H3;1-4H.
What are the key properties of 3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 956.08 g/mol, XLogP of 11.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 159260668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).