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

C29H38N4O5 — CID 90268074

About 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

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 (PubChem CID 90268074) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90268074
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: 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
• SMILES: O=C(O)CNC(=O)Cn1c(=O)n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c(=O)c2ccccc21
• InChI: InChI=1S/C29H38N4O5/c34-26(30-16-27(35)36)17-31-25-10-2-1-9-24(25)28(37)33(29(31)38)23-14-20-7-4-8-21(15-23)32(20)22-12-18-5-3-6-19(11-18)13-22/h1-2,9-10,18-23H,3-8,11-17H2,(H,30,34)(H,35,36)/t18-,19+,20-,21+,22?,23?
• InChIKey: TUYCLPFFFLKYKW-HPSKKDDCSA-N
• XLogP: 2.89
• TPSA: 113.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)CNC(=O)Cn1c(=O)n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c(=O)c2ccccc21.

What is the InChIKey of 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?

The InChIKey is TUYCLPFFFLKYKW-HPSKKDDCSA-N. The full InChI is InChI=1S/C29H38N4O5/c34-26(30-16-27(35)36)17-31-25-10-2-1-9-24(25)28(37)33(29(31)38)23-14-20-7-4-8-21(15-23)32(20)22-12-18-5-3-6-19(11-18)13-22/h1-2,9-10,18-23H,3-8,11-17H2,(H,30,34)(H,35,36)/t18-,19+,20-,21+,22?,23?.

What are the key properties of 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?

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 has a molecular weight of 522.65 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90268074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).