4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

C23H30ClN5O2 — CID 14086472

IUPAC4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESO=C1C2C3CCC(C4CC43)C2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1
InChIInChI=1S/C23H30ClN5O2/c24-20-21(26-6-5-25-20)28-11-9-27(10-12-28)7-1-2-8-29-22(30)18-14-3-4-15(17-13-16(14)17)19(18)23(29)31/h5-6,14-19H,1-4,7-13H2
InChIKeyKHOAMOKCCGVUEC-UHFFFAOYSA-N
MW443.98 g/mol
LogP2.31
Rot. Bonds6

About 4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 14086472) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID14086472
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Name4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESO=C1C2C3CCC(C4CC43)C2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1
InChIInChI=1S/C23H30ClN5O2/c24-20-21(26-6-5-25-20)28-11-9-27(10-12-28)7-1-2-8-29-22(30)18-14-3-4-15(17-13-16(14)17)19(18)23(29)31/h5-6,14-19H,1-4,7-13H2
InChIKeyKHOAMOKCCGVUEC-UHFFFAOYSA-N
XLogP2.31
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of 4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 14086472) is 4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for 4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for 4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is O=C1C2C3CCC(C4CC43)C2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1.
What is the InChIKey of 4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is KHOAMOKCCGVUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c24-20-21(26-6-5-25-20)28-11-9-27(10-12-28)7-1-2-8-29-22(30)18-14-3-4-15(17-13-16(14)17)19(18)23(29)31/h5-6,14-19H,1-4,7-13H2.
What are the key properties of 4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione has a molecular weight of 443.98 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 14086472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).