tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate

C26H31N3O4 — CID 91566879

IUPACtert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
SMILESCc1ccccc1-c1nc2ccc(O)cc2c(=O)n1C[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H31N3O4/c1-17-8-5-6-10-20(17)23-27-22-12-11-19(30)14-21(22)24(31)29(23)16-18-9-7-13-28(15-18)25(32)33-26(2,3)4/h5-6,8,10-12,14,18,30H,7,9,13,15-16H2,1-4H3/t18-/m0/s1
InChIKeyZUXKYIRARJRFHI-SFHVURJKSA-N
MW449.55 g/mol
LogP4.72
Rot. Bonds3

About tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 91566879) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
PubChem CID91566879
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nametert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
SMILESCc1ccccc1-c1nc2ccc(O)cc2c(=O)n1C[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H31N3O4/c1-17-8-5-6-10-20(17)23-27-22-12-11-19(30)14-21(22)24(31)29(23)16-18-9-7-13-28(15-18)25(32)33-26(2,3)4/h5-6,8,10-12,14,18,30H,7,9,13,15-16H2,1-4H3/t18-/m0/s1
InChIKeyZUXKYIRARJRFHI-SFHVURJKSA-N
XLogP4.72
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 23631025
tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 86619793
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97172222
6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one
CID 143174834
6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143175138
3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one
CID 143174797
tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97176615
tert-butyl 3-[(6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 21090321
tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176607
tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176606
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate (CID 91566879) is tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate is Cc1ccccc1-c1nc2ccc(O)cc2c(=O)n1C[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is ZUXKYIRARJRFHI-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-17-8-5-6-10-20(17)23-27-22-12-11-19(30)14-21(22)24(31)29(23)16-18-9-7-13-28(15-18)25(32)33-26(2,3)4/h5-6,8,10-12,14,18,30H,7,9,13,15-16H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 91566879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).