tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate

C28H42N4O6 — CID 70061853

IUPACtert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate
SMILESCCOC(=O)NC1=Nc2ccc(OCCCC(=O)N(C)C3CCCCC3)cc2CN1CC(=O)OC(C)(C)C
InChIInChI=1S/C28H42N4O6/c1-6-36-27(35)30-26-29-23-15-14-22(17-20(23)18-32(26)19-25(34)38-28(2,3)4)37-16-10-13-24(33)31(5)21-11-8-7-9-12-21/h14-15,17,21H,6-13,16,18-19H2,1-5H3,(H,29,30,35)
InChIKeyFGXFOBPTHGKPDX-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.53
Rot. Bonds9

About tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate

tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate (PubChem CID 70061853) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate
PubChem CID70061853
Molecular FormulaC28H42N4O6
Molecular Weight530.67 g/mol
Exact Mass530.31
IUPAC Nametert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate
SMILESCCOC(=O)NC1=Nc2ccc(OCCCC(=O)N(C)C3CCCCC3)cc2CN1CC(=O)OC(C)(C)C
InChIInChI=1S/C28H42N4O6/c1-6-36-27(35)30-26-29-23-15-14-22(17-20(23)18-32(26)19-25(34)38-28(2,3)4)37-16-10-13-24(33)31(5)21-11-8-7-9-12-21/h14-15,17,21H,6-13,16,18-19H2,1-5H3,(H,29,30,35)
InChIKeyFGXFOBPTHGKPDX-UHFFFAOYSA-N
XLogP4.53
TPSA109.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate with MolForge

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Related Compounds

3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
CID 54442856
(1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate
CID 70051032
tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate
CID 70054429
2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid
CID 70412679
N-cyclopentyl-N-methyl-4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide
CID 135626472
4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide
CID 54139960
ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate
CID 135887904
4-[[2-amino-3-(1-morpholin-4-yl-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide
CID 88645451
methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate
CID 70434657
4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide
CID 135887917
[2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
CID 70412593
3-(4-aminophenoxy)-N-cyclohexyl-N-methylpropanamide
CID 61090557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate (CID 70061853) is tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate is CCOC(=O)NC1=Nc2ccc(OCCCC(=O)N(C)C3CCCCC3)cc2CN1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate?
The InChIKey is FGXFOBPTHGKPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O6/c1-6-36-27(35)30-26-29-23-15-14-22(17-20(23)18-32(26)19-25(34)38-28(2,3)4)37-16-10-13-24(33)31(5)21-11-8-7-9-12-21/h14-15,17,21H,6-13,16,18-19H2,1-5H3,(H,29,30,35).
What are the key properties of tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate?
tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate has a molecular weight of 530.67 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 70061853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).