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

C30H40N4O5 — CID 123735860

IUPAC2-[[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
SMILESO=C(O)CNC(=O)Cn1c(=O)n(C2CC3CCCCC2CN3C2CC3CCCC(C3)C2)c(=O)c2ccccc21
InChIInChI=1S/C30H40N4O5/c35-27(31-16-28(36)37)18-33-25-11-4-3-10-24(25)29(38)34(30(33)39)26-15-22-9-2-1-8-21(26)17-32(22)23-13-19-6-5-7-20(12-19)14-23/h3-4,10-11,19-23,26H,1-2,5-9,12-18H2,(H,31,35)(H,36,37)
InChIKeyQQLNACLPKPYYTA-UHFFFAOYSA-N
MW536.67 g/mol
LogP3.14
Rot. Bonds6

About 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

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 (PubChem CID 123735860) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID123735860
Molecular FormulaC30H40N4O5
Molecular Weight536.67 g/mol
Exact Mass536.30
IUPAC Name2-[[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
SMILESO=C(O)CNC(=O)Cn1c(=O)n(C2CC3CCCCC2CN3C2CC3CCCC(C3)C2)c(=O)c2ccccc21
InChIInChI=1S/C30H40N4O5/c35-27(31-16-28(36)37)18-33-25-11-4-3-10-24(25)29(38)34(30(33)39)26-15-22-9-2-1-8-21(26)17-32(22)23-13-19-6-5-7-20(12-19)14-23/h3-4,10-11,19-23,26H,1-2,5-9,12-18H2,(H,31,35)(H,36,37)
InChIKeyQQLNACLPKPYYTA-UHFFFAOYSA-N
XLogP3.14
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate
CID 134444559
2-[[2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid
CID 144657457
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-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide
CID 123242688
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
2-(3-cyclopentyl-2,4-dioxoquinazolin-1-yl)-N-(2-methylphenyl)acetamide
CID 6619229
(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;ethyl 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]acetate
CID 158840904
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-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid
CID 144657442
2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 144657500

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CNC(=O)Cn1c(=O)n(C2CC3CCCCC2CN3C2CC3CCCC(C3)C2)c(=O)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is QQLNACLPKPYYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O5/c35-27(31-16-28(36)37)18-33-25-11-4-3-10-24(25)29(38)34(30(33)39)26-15-22-9-2-1-8-21(26)17-32(22)23-13-19-6-5-7-20(12-19)14-23/h3-4,10-11,19-23,26H,1-2,5-9,12-18H2,(H,31,35)(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 536.67 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123735860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).