tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate

C26H35N3O4 — CID 167460228

IUPACtert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate
SMILESCOc1ccccc1-c1cc(=O)n(CC2CCN(C(=O)OC(C)(C)C)CC23CCCC3)cn1
InChIInChI=1S/C26H35N3O4/c1-25(2,3)33-24(31)28-14-11-19(26(17-28)12-7-8-13-26)16-29-18-27-21(15-23(29)30)20-9-5-6-10-22(20)32-4/h5-6,9-10,15,18-19H,7-8,11-14,16-17H2,1-4H3
InChIKeySPEDIVGXNAEUIW-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate

tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate (PubChem CID 167460228) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate
PubChem CID167460228
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nametert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate
SMILESCOc1ccccc1-c1cc(=O)n(CC2CCN(C(=O)OC(C)(C)C)CC23CCCC3)cn1
InChIInChI=1S/C26H35N3O4/c1-25(2,3)33-24(31)28-14-11-19(26(17-28)12-7-8-13-26)16-29-18-27-21(15-23(29)30)20-9-5-6-10-22(20)32-4/h5-6,9-10,15,18-19H,7-8,11-14,16-17H2,1-4H3
InChIKeySPEDIVGXNAEUIW-UHFFFAOYSA-N
XLogP4.74
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate with MolForge

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Related Compounds

tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 170560965
tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 165142216
3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
CID 167460304
tert-butyl (10R)-10-[(6-oxopyridazin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 170648734
tert-butyl 10-[(2-oxopyrazin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 155754445
tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 165142189
3-[[(10R)-7-[(2S,4R)-2-(4-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one;2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid
CID 175786693
6-phenyl-3-[[7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
CID 165142087
tert-butyl (10R)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 165141849
CID 87724538
CID 87724538
tert-butyl (4R)-3,3-dimethyl-4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]piperidine-1-carboxylate
CID 167460415
3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
CID 167460333

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate?
The IUPAC name of tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate (CID 167460228) is tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate is COc1ccccc1-c1cc(=O)n(CC2CCN(C(=O)OC(C)(C)C)CC23CCCC3)cn1.
What is the InChIKey of tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate?
The InChIKey is SPEDIVGXNAEUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-25(2,3)33-24(31)28-14-11-19(26(17-28)12-7-8-13-26)16-29-18-27-21(15-23(29)30)20-9-5-6-10-22(20)32-4/h5-6,9-10,15,18-19H,7-8,11-14,16-17H2,1-4H3.
What are the key properties of tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate?
tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 167460228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).