3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione

C31H41N3O4 — CID 160534026

IUPAC3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione
SMILESCC(=O)CCC(=O)Cn1c(=O)n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c(=O)c2ccccc21
InChIInChI=1S/C31H41N3O4/c1-20(35)12-13-27(36)19-32-29-11-3-2-10-28(29)30(37)34(31(32)38)26-17-23-8-5-9-24(18-26)33(23)25-15-21-6-4-7-22(14-21)16-25/h2-3,10-11,21-26H,4-9,12-19H2,1H3
InChIKeyBPTCFABGSILZAM-UHFFFAOYSA-N
MW519.69 g/mol
LogP4.63
Rot. Bonds7

About 3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione

3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione (PubChem CID 160534026) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is 3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione
PubChem CID160534026
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Name3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione
SMILESCC(=O)CCC(=O)Cn1c(=O)n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c(=O)c2ccccc21
InChIInChI=1S/C31H41N3O4/c1-20(35)12-13-27(36)19-32-29-11-3-2-10-28(29)30(37)34(31(32)38)26-17-23-8-5-9-24(18-26)33(23)25-15-21-6-4-7-22(14-21)16-25/h2-3,10-11,21-26H,4-9,12-19H2,1H3
InChIKeyBPTCFABGSILZAM-UHFFFAOYSA-N
XLogP4.63
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione?
The IUPAC name of 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) is 3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione.
What is the SMILES notation for 3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione?
The canonical SMILES for 3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione is CC(=O)CCC(=O)Cn1c(=O)n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c(=O)c2ccccc21.
What is the InChIKey of 3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione?
The InChIKey is BPTCFABGSILZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-20(35)12-13-27(36)19-32-29-11-3-2-10-28(29)30(37)34(31(32)38)26-17-23-8-5-9-24(18-26)33(23)25-15-21-6-4-7-22(14-21)16-25/h2-3,10-11,21-26H,4-9,12-19H2,1H3.
What are the key properties of 3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione?
3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione has a molecular weight of 519.69 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione is sourced from PubChem (CID 160534026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).