2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide

C18H22N4O3 — CID 144657500

IUPAC2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide
SMILESNC(=O)Cn1c(=O)n(C2CC3CCC[C@H](C2)N3)c(=O)c2ccccc21
InChIInChI=1S/C18H22N4O3/c19-16(23)10-21-15-7-2-1-6-14(15)17(24)22(18(21)25)13-8-11-4-3-5-12(9-13)20-11/h1-2,6-7,11-13,20H,3-5,8-10H2,(H2,19,23)/t11-,12?,13?/m1/s1
InChIKeyJSMRIYWEXHSIFE-PNESKVBLSA-N
MW342.40 g/mol
LogP0.49
Rot. Bonds3

About 2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide

2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide (PubChem CID 144657500) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide
PubChem CID144657500
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide
SMILESNC(=O)Cn1c(=O)n(C2CC3CCC[C@H](C2)N3)c(=O)c2ccccc21
InChIInChI=1S/C18H22N4O3/c19-16(23)10-21-15-7-2-1-6-14(15)17(24)22(18(21)25)13-8-11-4-3-5-12(9-13)20-11/h1-2,6-7,11-13,20H,3-5,8-10H2,(H2,19,23)/t11-,12?,13?/m1/s1
InChIKeyJSMRIYWEXHSIFE-PNESKVBLSA-N
XLogP0.49
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide?
The IUPAC name of 2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide (CID 144657500) is 2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide.
What is the SMILES notation for 2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide?
The canonical SMILES for 2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide is NC(=O)Cn1c(=O)n(C2CC3CCC[C@H](C2)N3)c(=O)c2ccccc21.
What is the InChIKey of 2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide?
The InChIKey is JSMRIYWEXHSIFE-PNESKVBLSA-N. The full InChI is InChI=1S/C18H22N4O3/c19-16(23)10-21-15-7-2-1-6-14(15)17(24)22(18(21)25)13-8-11-4-3-5-12(9-13)20-11/h1-2,6-7,11-13,20H,3-5,8-10H2,(H2,19,23)/t11-,12?,13?/m1/s1.
What are the key properties of 2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide?
2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide has a molecular weight of 342.40 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5R)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 144657500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).