tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate

C21H31N5O4 — CID 151860336

IUPACtert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
SMILESCn1cc2ncn(CC3(O)CCN(C(=O)OC(C)(C)C)CC34CCCC4)c(=O)c2n1
InChIInChI=1S/C21H31N5O4/c1-19(2,3)30-18(28)25-10-9-21(29,20(12-25)7-5-6-8-20)13-26-14-22-15-11-24(4)23-16(15)17(26)27/h11,14,29H,5-10,12-13H2,1-4H3
InChIKeySKOUJVGPRFGGKZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate

tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate (PubChem CID 151860336) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
PubChem CID151860336
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Nametert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
SMILESCn1cc2ncn(CC3(O)CCN(C(=O)OC(C)(C)C)CC34CCCC4)c(=O)c2n1
InChIInChI=1S/C21H31N5O4/c1-19(2,3)30-18(28)25-10-9-21(29,20(12-25)7-5-6-8-20)13-26-14-22-15-11-24(4)23-16(15)17(26)27/h11,14,29H,5-10,12-13H2,1-4H3
InChIKeySKOUJVGPRFGGKZ-UHFFFAOYSA-N
XLogP2.06
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate with MolForge

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Related Compounds

tert-butyl (10R)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 165141849
tert-butyl 10-hydroxy-10-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 150259503
tert-butyl 10-hydroxy-10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 151381307
tert-butyl 10-hydroxy-10-[(3-oxomorpholin-4-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 150646824
tert-butyl 4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 71278911
tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate
CID 151833353
tert-butyl 4-[(7-amino-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 146923575
tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate
CID 150904161
tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 175135286
tert-butyl 4-[(7-bromo-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 131750079
3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one
CID 146670858
3-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one
CID 154926893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate?
The IUPAC name of tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate (CID 151860336) is tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate is Cn1cc2ncn(CC3(O)CCN(C(=O)OC(C)(C)C)CC34CCCC4)c(=O)c2n1.
What is the InChIKey of tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate?
The InChIKey is SKOUJVGPRFGGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-19(2,3)30-18(28)25-10-9-21(29,20(12-25)7-5-6-8-20)13-26-14-22-15-11-24(4)23-16(15)17(26)27/h11,14,29H,5-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate?
tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 151860336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).