1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate

C20H25N3O4 — CID 58770778

IUPAC1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(c2ncnc3ccccc23)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25N3O4/c1-19(2,3)27-18(25)23-11-9-20(10-12-23,17(24)26-4)16-14-7-5-6-8-15(14)21-13-22-16/h5-8,13H,9-12H2,1-4H3
InChIKeyKBDBVDJNSDASGF-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.07
Rot. Bonds2

About 1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate (PubChem CID 58770778) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate
PubChem CID58770778
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(c2ncnc3ccccc23)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25N3O4/c1-19(2,3)27-18(25)23-11-9-20(10-12-23,17(24)26-4)16-14-7-5-6-8-15(14)21-13-22-16/h5-8,13H,9-12H2,1-4H3
InChIKeyKBDBVDJNSDASGF-UHFFFAOYSA-N
XLogP3.07
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate
CID 59551761
4-(7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 150881837
4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 90800347
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
4-(6,7-dimethoxyquinazolin-4-yl)-4-methoxycarbonylpiperidine-1-carboxylic acid;2,2-dimethylpropane
CID 158926816
1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate
CID 146482013
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate
CID 175375186
tert-butyl 4-quinazolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130378056
tert-butyl 4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 71278911
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
1-O-tert-butyl 4-O-methyl 4-(5-methyl-1,2-oxazol-3-yl)piperidine-1,4-dicarboxylate
CID 172630737

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate (CID 58770778) is 1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate is COC(=O)C1(c2ncnc3ccccc23)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate?
The InChIKey is KBDBVDJNSDASGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-19(2,3)27-18(25)23-11-9-20(10-12-23,17(24)26-4)16-14-7-5-6-8-15(14)21-13-22-16/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate has a molecular weight of 371.44 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 58770778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).