methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate

C26H32N4O3 — CID 170753675

IUPACmethyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCC(C)CC3)nc12
InChIInChI=1S/C26H32N4O3/c1-16-10-12-30(13-11-16)26-28-23-20(14-17(2)15-21(23)24(31)29(26)4)18(3)27-22-9-7-6-8-19(22)25(32)33-5/h6-9,14-16,18,27H,10-13H2,1-5H3
InChIKeyDIDDVTOPMUTVKG-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.44
Rot. Bonds5

About methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate

methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate (PubChem CID 170753675) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate
PubChem CID170753675
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Namemethyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCC(C)CC3)nc12
InChIInChI=1S/C26H32N4O3/c1-16-10-12-30(13-11-16)26-28-23-20(14-17(2)15-21(23)24(31)29(26)4)18(3)27-22-9-7-6-8-19(22)25(32)33-5/h6-9,14-16,18,27H,10-13H2,1-5H3
InChIKeyDIDDVTOPMUTVKG-UHFFFAOYSA-N
XLogP4.44
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate with MolForge

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Related Compounds

2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 174156498
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
CID 169212588
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581
2-[1-[2-[(1S,5R)-6-(dimethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170170041
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170168507
2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212562
methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 171102930
2-[[(1R)-1-(3,7-dimethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethyl]amino]benzoic acid
CID 171839114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate?
The IUPAC name of methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate (CID 170753675) is methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate.
What is the SMILES notation for methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate?
The canonical SMILES for methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate is COC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCC(C)CC3)nc12.
What is the InChIKey of methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate?
The InChIKey is DIDDVTOPMUTVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-16-10-12-30(13-11-16)26-28-23-20(14-17(2)15-21(23)24(31)29(26)4)18(3)27-22-9-7-6-8-19(22)25(32)33-5/h6-9,14-16,18,27H,10-13H2,1-5H3.
What are the key properties of methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate?
methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate has a molecular weight of 448.57 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate is sourced from PubChem (CID 170753675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).