(4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate

C22H25N3O2 — CID 148675033

IUPAC(4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate
SMILESO=C(ON1CCC2CC1c1ccc(N3CCNCC3)cc12)c1ccccc1
InChIInChI=1S/C22H25N3O2/c26-22(16-4-2-1-3-5-16)27-25-11-8-17-14-21(25)19-7-6-18(15-20(17)19)24-12-9-23-10-13-24/h1-7,15,17,21,23H,8-14H2
InChIKeyNQMAGBPGHNHOJZ-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.10
Rot. Bonds3

About (4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate

(4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate (PubChem CID 148675033) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate.

Molecular Properties

Compound Name(4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate
PubChem CID148675033
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate
SMILESO=C(ON1CCC2CC1c1ccc(N3CCNCC3)cc12)c1ccccc1
InChIInChI=1S/C22H25N3O2/c26-22(16-4-2-1-3-5-16)27-25-11-8-17-14-21(25)19-7-6-18(15-20(17)19)24-12-9-23-10-13-24/h1-7,15,17,21,23H,8-14H2
InChIKeyNQMAGBPGHNHOJZ-UHFFFAOYSA-N
XLogP3.10
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067883
cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067822
piperidin-4-yl 4-(4-phenylpiperidin-1-yl)benzoate
CID 90872755
propyl 3-piperazin-1-ylbenzoate
CID 175170803
benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 138464741
[(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate
CID 147588149
N-cyclohexyl-3-piperazin-1-ylbenzamide
CID 28748940
cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
CID 122578144
1-benzyl-4-(3-methoxybenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one
CID 67715732
(6-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl) carbamate
CID 175044380
N,N-dimethyl-3-piperazin-1-ylbenzamide;dihydrochloride
CID 138393542
(3-piperazin-1-ylphenyl)-piperidin-1-ylmethanone
CID 28748938

Frequently Asked Questions

What is the IUPAC name of (4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate?
The IUPAC name of (4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate (CID 148675033) is (4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate.
What is the SMILES notation for (4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate?
The canonical SMILES for (4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate is O=C(ON1CCC2CC1c1ccc(N3CCNCC3)cc12)c1ccccc1.
What is the InChIKey of (4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate?
The InChIKey is NQMAGBPGHNHOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c26-22(16-4-2-1-3-5-16)27-25-11-8-17-14-21(25)19-7-6-18(15-20(17)19)24-12-9-23-10-13-24/h1-7,15,17,21,23H,8-14H2.
What are the key properties of (4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate?
(4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate has a molecular weight of 363.46 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate is sourced from PubChem (CID 148675033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).