4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid

C22H24N4O5 — CID 135476250

IUPAC4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid
SMILESCOc1cc2nc(N3CCC(Nc4ccc(C(=O)O)cc4)CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C22H24N4O5/c1-30-18-11-16-17(12-19(18)31-2)24-22(25-20(16)27)26-9-7-15(8-10-26)23-14-5-3-13(4-6-14)21(28)29/h3-6,11-12,15,23H,7-10H2,1-2H3,(H,28,29)(H,24,25,27)
InChIKeyABMZURMMHLEPDD-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.72
Rot. Bonds6

About 4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid

4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid (PubChem CID 135476250) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid
PubChem CID135476250
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid
SMILESCOc1cc2nc(N3CCC(Nc4ccc(C(=O)O)cc4)CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C22H24N4O5/c1-30-18-11-16-17(12-19(18)31-2)24-22(25-20(16)27)26-9-7-15(8-10-26)23-14-5-3-13(4-6-14)21(28)29/h3-6,11-12,15,23H,7-10H2,1-2H3,(H,28,29)(H,24,25,27)
InChIKeyABMZURMMHLEPDD-UHFFFAOYSA-N
XLogP2.72
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-benzyl-N-cyclopentyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 135923305
6-methoxy-2-piperazin-1-yl-7-propoxy-3H-quinazolin-4-one
CID 137290427
4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 137106063
N-cyclohexyl-4-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 135938889
4-[(1-acetylpiperidin-4-yl)amino]benzoic acid
CID 43774308
6-[4-(4-methoxybenzoyl)piperidin-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137268017
(2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
CID 136654213
7-(3,4-dimethoxybenzoyl)-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707059
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone
CID 71738547
N-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 135923320
6,7-dimethoxy-2-piperidin-4-yl-3H-quinazolin-4-one
CID 135853225

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid (CID 135476250) is 4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid is COc1cc2nc(N3CCC(Nc4ccc(C(=O)O)cc4)CC3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid?
The InChIKey is ABMZURMMHLEPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-30-18-11-16-17(12-19(18)31-2)24-22(25-20(16)27)26-9-7-15(8-10-26)23-14-5-3-13(4-6-14)21(28)29/h3-6,11-12,15,23H,7-10H2,1-2H3,(H,28,29)(H,24,25,27).
What are the key properties of 4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid?
4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid has a molecular weight of 424.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 135476250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).