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

C24H30ClN5O2 — CID 14086495

IUPAC4-[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
SMILESO=C1C2C3C=CC(C4CCC34)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C24H30ClN5O2/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/h5-6,13-18,21-22H,1-4,7-12H2
InChIKeyRSTBAYLBZBFSKD-UHFFFAOYSA-N
MW455.99 g/mol
LogP2.48
Rot. Bonds6

About 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

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 (PubChem CID 14086495) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 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]tridec-12-ene-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]tridec-12-ene-3,5-dione
PubChem CID14086495
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name4-[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
SMILESO=C1C2C3C=CC(C4CCC34)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C24H30ClN5O2/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/h5-6,13-18,21-22H,1-4,7-12H2
InChIKeyRSTBAYLBZBFSKD-UHFFFAOYSA-N
XLogP2.48
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 52.48
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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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]tridec-12-ene-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]tridec-12-ene-3,5-dione (CID 14086495) is 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.
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]tridec-12-ene-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]tridec-12-ene-3,5-dione is O=C1C2C3C=CC(C4CCC34)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]tridec-12-ene-3,5-dione?
The InChIKey is RSTBAYLBZBFSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2/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/h5-6,13-18,21-22H,1-4,7-12H2.
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]tridec-12-ene-3,5-dione?
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 has a molecular weight of 455.99 g/mol, XLogP of 2.48, 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]tridec-12-ene-3,5-dione is sourced from PubChem (CID 14086495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).