2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid

C20H24N4O5 — CID 144657457

IUPAC2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cn1c(=O)n(C2CC3CCCC(C2)N3)c(=O)c2ccccc21
InChIInChI=1S/C20H24N4O5/c25-17(21-10-18(26)27)11-23-16-7-2-1-6-15(16)19(28)24(20(23)29)14-8-12-4-3-5-13(9-14)22-12/h1-2,6-7,12-14,22H,3-5,8-11H2,(H,21,25)(H,26,27)
InChIKeyCDBAZQAYUBRJFW-UHFFFAOYSA-N
MW400.44 g/mol
LogP0.21
Rot. Bonds5

About 2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid

2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid (PubChem CID 144657457) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid
PubChem CID144657457
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cn1c(=O)n(C2CC3CCCC(C2)N3)c(=O)c2ccccc21
InChIInChI=1S/C20H24N4O5/c25-17(21-10-18(26)27)11-23-16-7-2-1-6-15(16)19(28)24(20(23)29)14-8-12-4-3-5-13(9-14)22-12/h1-2,6-7,12-14,22H,3-5,8-11H2,(H,21,25)(H,26,27)
InChIKeyCDBAZQAYUBRJFW-UHFFFAOYSA-N
XLogP0.21
TPSA122.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 144657500
2-[[2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid
CID 90268074
2-[[2-[3-[7-(3-bicyclo[3.3.1]nonanyl)-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid
CID 123735860
ethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane
CID 144657467
2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide
CID 123242688
2-[3-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid
CID 90268077
2-(3-cyclopentyl-2,4-dioxoquinazolin-1-yl)-N-(2-methylphenyl)acetamide
CID 6619229
2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid
CID 144657442
3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione
CID 160534026
3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione
CID 160534028
N-benzyl-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502382
3-cyclohexyl-1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 17067758

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid (CID 144657457) is 2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid is O=C(O)CNC(=O)Cn1c(=O)n(C2CC3CCCC(C2)N3)c(=O)c2ccccc21.
What is the InChIKey of 2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid?
The InChIKey is CDBAZQAYUBRJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c25-17(21-10-18(26)27)11-23-16-7-2-1-6-15(16)19(28)24(20(23)29)14-8-12-4-3-5-13(9-14)22-12/h1-2,6-7,12-14,22H,3-5,8-11H2,(H,21,25)(H,26,27).
What are the key properties of 2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid?
2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid has a molecular weight of 400.44 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 144657457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).