(2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid

C22H22N4O4 — CID 69097993

IUPAC(2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid
SMILESCC[C@H](C(=O)O)n1c(=O)c2ccccc2n(Cc2nn(C)c3cccc(C)c23)c1=O
InChIInChI=1S/C22H22N4O4/c1-4-16(21(28)29)26-20(27)14-9-5-6-10-17(14)25(22(26)30)12-15-19-13(2)8-7-11-18(19)24(3)23-15/h5-11,16H,4,12H2,1-3H3,(H,28,29)/t16-/m1/s1
InChIKeyIKHMDKCQPPCTDJ-MRXNPFEDSA-N
MW406.44 g/mol
LogP2.44
Rot. Bonds5

About (2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid

(2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid (PubChem CID 69097993) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid
PubChem CID69097993
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid
SMILESCC[C@H](C(=O)O)n1c(=O)c2ccccc2n(Cc2nn(C)c3cccc(C)c23)c1=O
InChIInChI=1S/C22H22N4O4/c1-4-16(21(28)29)26-20(27)14-9-5-6-10-17(14)25(22(26)30)12-15-19-13(2)8-7-11-18(19)24(3)23-15/h5-11,16H,4,12H2,1-3H3,(H,28,29)/t16-/m1/s1
InChIKeyIKHMDKCQPPCTDJ-MRXNPFEDSA-N
XLogP2.44
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid with MolForge

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Related Compounds

(2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid
CID 25193142
2-(1-ethyl-2,4-dioxoquinazolin-3-yl)butanoic acid
CID 3014634
methyl 2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoate
CID 172874952
(2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid
CID 25192314
(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid
CID 69097990
(2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid
CID 25191733
(2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid
CID 71023635
2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)-N-(2-methylphenyl)acetamide
CID 51046709
2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid
CID 25191866
2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)-N-ethyl-N-(4-ethylphenyl)acetamide
CID 51046752
2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid
CID 67502399
5-benzyl-10-methylphenanthridin-6-one
CID 71505961

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid?
The IUPAC name of (2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid (CID 69097993) is (2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid.
What is the SMILES notation for (2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid?
The canonical SMILES for (2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid is CC[C@H](C(=O)O)n1c(=O)c2ccccc2n(Cc2nn(C)c3cccc(C)c23)c1=O.
What is the InChIKey of (2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid?
The InChIKey is IKHMDKCQPPCTDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-4-16(21(28)29)26-20(27)14-9-5-6-10-17(14)25(22(26)30)12-15-19-13(2)8-7-11-18(19)24(3)23-15/h5-11,16H,4,12H2,1-3H3,(H,28,29)/t16-/m1/s1.
What are the key properties of (2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid?
(2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid has a molecular weight of 406.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[(1,4-dimethylindazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid is sourced from PubChem (CID 69097993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).