7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C21H23N5O2 — CID 110384157

IUPAC7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(c1cc2c3c(c1)CCC(=O)N3CCC2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H23N5O2/c27-18-5-4-16-14-17(13-15-3-1-8-26(18)19(15)16)20(28)24-9-11-25(12-10-24)21-22-6-2-7-23-21/h2,6-7,13-14H,1,3-5,8-12H2
InChIKeyIZDWAGCENYSGLK-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.66
Rot. Bonds2

About 7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 110384157) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID110384157
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(c1cc2c3c(c1)CCC(=O)N3CCC2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H23N5O2/c27-18-5-4-16-14-17(13-15-3-1-8-26(18)19(15)16)20(28)24-9-11-25(12-10-24)21-22-6-2-7-23-21/h2,6-7,13-14H,1,3-5,8-12H2
InChIKeyIZDWAGCENYSGLK-UHFFFAOYSA-N
XLogP1.66
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 110384168
7-(4-ethylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 110384113
[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
(4-pyrimidin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295154
N-cyclopentyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxamide
CID 110384100
piperidin-1-yl-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methanone
CID 109081080
1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 30868633
ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
CID 116993198
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620

Frequently Asked Questions

What is the IUPAC name of 7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 110384157) is 7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C(c1cc2c3c(c1)CCC(=O)N3CCC2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is IZDWAGCENYSGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-18-5-4-16-14-17(13-15-3-1-8-26(18)19(15)16)20(28)24-9-11-25(12-10-24)21-22-6-2-7-23-21/h2,6-7,13-14H,1,3-5,8-12H2.
What are the key properties of 7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 377.45 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 110384157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).