4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C24H28ClN5O2 — CID 14086474

IUPAC4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESO=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C24H28ClN5O2/c25-19-13-26-14-20(27-19)29-11-9-28(10-12-29)7-1-2-8-30-23(31)21-17-5-6-18(22(21)24(30)32)16-4-3-15(16)17/h3-6,13-18,21-22H,1-2,7-12H2
InChIKeyXHCZDLXBOGRRTI-UHFFFAOYSA-N
MW453.97 g/mol
LogP2.25
Rot. Bonds6

About 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 14086474) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID14086474
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Name4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESO=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C24H28ClN5O2/c25-19-13-26-14-20(27-19)29-11-9-28(10-12-29)7-1-2-8-30-23(31)21-17-5-6-18(22(21)24(30)32)16-4-3-15(16)17/h3-6,13-18,21-22H,1-2,7-12H2
InChIKeyXHCZDLXBOGRRTI-UHFFFAOYSA-N
XLogP2.25
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 14086495
4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 14086441
4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 14086516
5-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-5-azapentacyclo[6.4.0.02,10.03,7.09,11]dodecane-4,6-dione
CID 14099295
3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 14156377
9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione
CID 14370160
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride
CID 21271613
4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride
CID 14086455
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
4,10-bis[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 10652152
2-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]pyrazine
CID 110186182

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 14086474) is 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1.
What is the InChIKey of 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is XHCZDLXBOGRRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c25-19-13-26-14-20(27-19)29-11-9-28(10-12-29)7-1-2-8-30-23(31)21-17-5-6-18(22(21)24(30)32)16-4-3-15(16)17/h3-6,13-18,21-22H,1-2,7-12H2.
What are the key properties of 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 453.97 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 14086474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).