2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

C26H32N4O3 — CID 170450467

IUPAC2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCCC(C)(C)C3)n(C)c(=O)c2c1
InChIInChI=1S/C26H32N4O3/c1-16-13-19(17(2)27-21-10-7-6-9-18(21)24(32)33)22-20(14-16)23(31)29(5)25(28-22)30-12-8-11-26(3,4)15-30/h6-7,9-10,13-14,17,27H,8,11-12,15H2,1-5H3,(H,32,33)
InChIKeyRVOZPZFMNLBKTN-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.74
Rot. Bonds5

About 2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (PubChem CID 170450467) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
PubChem CID170450467
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCCC(C)(C)C3)n(C)c(=O)c2c1
InChIInChI=1S/C26H32N4O3/c1-16-13-19(17(2)27-21-10-7-6-9-18(21)24(32)33)22-20(14-16)23(31)29(5)25(28-22)30-12-8-11-26(3,4)15-30/h6-7,9-10,13-14,17,27H,8,11-12,15H2,1-5H3,(H,32,33)
InChIKeyRVOZPZFMNLBKTN-UHFFFAOYSA-N
XLogP4.74
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[3,6-dimethyl-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753923
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
CID 169212588
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
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
6-chloro-3-[[(1R)-1-[2-(3,3-dimethylpyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864408
2-[1-[6-bromo-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212707
2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212643
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (CID 170450467) is 2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCCC(C)(C)C3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The InChIKey is RVOZPZFMNLBKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-16-13-19(17(2)27-21-10-7-6-9-18(21)24(32)33)22-20(14-16)23(31)29(5)25(28-22)30-12-8-11-26(3,4)15-30/h6-7,9-10,13-14,17,27H,8,11-12,15H2,1-5H3,(H,32,33).
What are the key properties of 2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid has a molecular weight of 448.57 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 170450467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).