tert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate

C35H49N3O6S — CID 166066248

IUPACtert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate
SMILESCOc1cc2nc(C)nc(OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H49N3O6S/c1-20(2)25-16-26(21(3)4)32(27(17-25)22(5)6)45(40,41)44-33-29-18-28(31(42-11)19-30(29)36-23(7)37-33)24-12-14-38(15-13-24)34(39)43-35(8,9)10/h16-22,24H,12-15H2,1-11H3
InChIKeyVGYCMWHZOPDWBX-UHFFFAOYSA-N
MW639.86 g/mol
LogP8.20
Rot. Bonds8

About tert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate (PubChem CID 166066248) has the molecular formula C35H49N3O6S and a molecular weight of 639.86 g/mol. Its IUPAC name is tert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate
PubChem CID166066248
Molecular FormulaC35H49N3O6S
Molecular Weight639.86 g/mol
Exact Mass639.33
IUPAC Nametert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate
SMILESCOc1cc2nc(C)nc(OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H49N3O6S/c1-20(2)25-16-26(21(3)4)32(27(17-25)22(5)6)45(40,41)44-33-29-18-28(31(42-11)19-30(29)36-23(7)37-33)24-12-14-38(15-13-24)34(39)43-35(8,9)10/h16-22,24H,12-15H2,1-11H3
InChIKeyVGYCMWHZOPDWBX-UHFFFAOYSA-N
XLogP8.20
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.86
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate
CID 130387635
tert-butyl 4-(4-methoxy-2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 130203154
tert-butyl 4-[2-methoxy-5-(2-methylpropanoylamino)phenyl]piperidine-1-carboxylate
CID 18446887
tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate
CID 167311933
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate
CID 66559776
tert-butyl 4-[1-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-methoxy-2-oxoethyl]piperidine-1-carboxylate
CID 178162914
8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate
CID 160872520
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000
4-(7-methoxy-2-methyl-4-oxo-3H-quinazolin-6-yl)piperidine-1-carboxylic acid
CID 175809486
tert-butyl 4-(2-methylquinolin-5-yl)piperidine-1-carboxylate
CID 59141009
tert-butyl 4-(3-methyl-6-oxo-5H-pyrido[2,3-b]pyrazin-7-yl)piperidine-1-carboxylate;ethane
CID 176552618
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate (CID 166066248) is tert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate is COc1cc2nc(C)nc(OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2cc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate?
The InChIKey is VGYCMWHZOPDWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O6S/c1-20(2)25-16-26(21(3)4)32(27(17-25)22(5)6)45(40,41)44-33-29-18-28(31(42-11)19-30(29)36-23(7)37-33)24-12-14-38(15-13-24)34(39)43-35(8,9)10/h16-22,24H,12-15H2,1-11H3.
What are the key properties of tert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate has a molecular weight of 639.86 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-methoxy-2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyquinazolin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166066248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).