9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one

C20H24ClN5O — CID 147819731

IUPAC9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one
SMILESO=C1N2C=CC=CC3C2N3N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H24ClN5O/c21-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-20(27)24-9-2-1-7-18-19(24)26(18)25/h1-3,5-7,9,15,18-19H,4,8,10-14H2
InChIKeyHOZRWHWLRISKOO-UHFFFAOYSA-N
MW385.90 g/mol
LogP2.60
Rot. Bonds5

About 9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one

9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one (PubChem CID 147819731) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is 9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one.

Molecular Properties

Compound Name9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one
PubChem CID147819731
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC Name9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one
SMILESO=C1N2C=CC=CC3C2N3N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H24ClN5O/c21-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-20(27)24-9-2-1-7-18-19(24)26(18)25/h1-3,5-7,9,15,18-19H,4,8,10-14H2
InChIKeyHOZRWHWLRISKOO-UHFFFAOYSA-N
XLogP2.60
TPSA33.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,3,5]oxatriazolo[5,4-a]pyridine
CID 71133795
4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 14086477
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
(7aS)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 990015
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-methylphthalazin-1-one
CID 110183574
[1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]pyrrolidin-3-yl]methanol
CID 131905298
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-oxazepan-6-ol
CID 70730770
1-(3-chlorophenyl)-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]imidazolidin-2-one
CID 19102614
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]thiomorpholine
CID 66420536
2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 12965902
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 70136375
3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
CID 12726738

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one?
The IUPAC name of 9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one (CID 147819731) is 9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one.
What is the SMILES notation for 9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one?
The canonical SMILES for 9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one is O=C1N2C=CC=CC3C2N3N1CCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one?
The InChIKey is HOZRWHWLRISKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O/c21-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-20(27)24-9-2-1-7-18-19(24)26(18)25/h1-3,5-7,9,15,18-19H,4,8,10-14H2.
What are the key properties of 9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one?
9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one has a molecular weight of 385.90 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,9,10-triazatricyclo[5.3.0.02,10]deca-3,5-dien-8-one is sourced from PubChem (CID 147819731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).