tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C28H34N4O2 — CID 168924966

IUPACtert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ncnc3ccc(CCc4ccccc4)cc13)C2
InChIInChI=1S/C28H34N4O2/c1-27(2,3)34-26(33)31-15-13-28(14-16-31)18-32(19-28)25-23-17-22(11-12-24(23)29-20-30-25)10-9-21-7-5-4-6-8-21/h4-8,11-12,17,20H,9-10,13-16,18-19H2,1-3H3
InChIKeyVFWSCJVYUHHGEI-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.25
Rot. Bonds4

About tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 168924966) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID168924966
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Nametert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ncnc3ccc(CCc4ccccc4)cc13)C2
InChIInChI=1S/C28H34N4O2/c1-27(2,3)34-26(33)31-15-13-28(14-16-31)18-32(19-28)25-23-17-22(11-12-24(23)29-20-30-25)10-9-21-7-5-4-6-8-21/h4-8,11-12,17,20H,9-10,13-16,18-19H2,1-3H3
InChIKeyVFWSCJVYUHHGEI-UHFFFAOYSA-N
XLogP5.25
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 167214011
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 175893129
tert-butyl 7-(6-chloropyrido[3,2-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 171852835
tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 157041014
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl 2-benzyl-3-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 23282836
tert-butyl (5R)-7-[3-(hydroxymethyl)quinolin-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 99713936
tert-butyl 2-[2-(4-bromophenyl)ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 176549771
tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 129286081
tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 134241477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 168924966) is tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ncnc3ccc(CCc4ccccc4)cc13)C2.
What is the InChIKey of tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is VFWSCJVYUHHGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-27(2,3)34-26(33)31-15-13-28(14-16-31)18-32(19-28)25-23-17-22(11-12-24(23)29-20-30-25)10-9-21-7-5-4-6-8-21/h4-8,11-12,17,20H,9-10,13-16,18-19H2,1-3H3.
What are the key properties of tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 458.61 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 168924966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).