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

C26H35N3O3 — CID 170560965

IUPACtert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate
SMILESCc1ccccc1-c1cc(=O)n(C[C@H]2CCN(C(=O)OC(C)(C)C)CC23CCCC3)cn1
InChIInChI=1S/C26H35N3O3/c1-19-9-5-6-10-21(19)22-15-23(30)29(18-27-22)16-20-11-14-28(24(31)32-25(2,3)4)17-26(20)12-7-8-13-26/h5-6,9-10,15,18,20H,7-8,11-14,16-17H2,1-4H3/t20-/m1/s1
InChIKeyRNCGQPDPGJMYDZ-HXUWFJFHSA-N
MW437.58 g/mol
LogP5.04
Rot. Bonds3

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

tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate (PubChem CID 170560965) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate
PubChem CID170560965
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Nametert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate
SMILESCc1ccccc1-c1cc(=O)n(C[C@H]2CCN(C(=O)OC(C)(C)C)CC23CCCC3)cn1
InChIInChI=1S/C26H35N3O3/c1-19-9-5-6-10-21(19)22-15-23(30)29(18-27-22)16-20-11-14-28(24(31)32-25(2,3)4)17-26(20)12-7-8-13-26/h5-6,9-10,15,18,20H,7-8,11-14,16-17H2,1-4H3/t20-/m1/s1
InChIKeyRNCGQPDPGJMYDZ-HXUWFJFHSA-N
XLogP5.04
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 167460228
tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 165142216
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
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
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
N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide
CID 175835547
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
1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 175786560

Frequently Asked Questions

What is the IUPAC name of tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate?
The IUPAC name of tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate (CID 170560965) is tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate is Cc1ccccc1-c1cc(=O)n(C[C@H]2CCN(C(=O)OC(C)(C)C)CC23CCCC3)cn1.
What is the InChIKey of tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate?
The InChIKey is RNCGQPDPGJMYDZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-19-9-5-6-10-21(19)22-15-23(30)29(18-27-22)16-20-11-14-28(24(31)32-25(2,3)4)17-26(20)12-7-8-13-26/h5-6,9-10,15,18,20H,7-8,11-14,16-17H2,1-4H3/t20-/m1/s1.
What are the key properties of tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate?
tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate has a molecular weight of 437.58 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 170560965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).