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

C23H28ClN5O2 — CID 14099295

IUPAC5-[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
SMILESO=C1C2C(C(=O)N1CCCCN1CCN(c3cncc(Cl)n3)CC1)C1C3CC4C(C32)C41
InChIInChI=1S/C23H28ClN5O2/c24-14-10-25-11-15(26-14)28-7-5-27(6-8-28)3-1-2-4-29-22(30)20-18-13-9-12-16(18)17(12)19(13)21(20)23(29)31/h10-13,16-21H,1-9H2
InChIKeySQWYJCQSJDPGPD-UHFFFAOYSA-N
MW441.96 g/mol
LogP1.78
Rot. Bonds6

About 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

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 (PubChem CID 14099295) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID14099295
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC Name5-[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
SMILESO=C1C2C(C(=O)N1CCCCN1CCN(c3cncc(Cl)n3)CC1)C1C3CC4C(C32)C41
InChIInChI=1S/C23H28ClN5O2/c24-14-10-25-11-15(26-14)28-7-5-27(6-8-28)3-1-2-4-29-22(30)20-18-13-9-12-16(18)17(12)19(13)21(20)23(29)31/h10-13,16-21H,1-9H2
InChIKeySQWYJCQSJDPGPD-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 51.78
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C2C(C(=O)N1CCCCN1CCN(c3cncc(Cl)n3)CC1)C1C3CC4C(C32)C41.
What is the InChIKey of 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?
The InChIKey is SQWYJCQSJDPGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c24-14-10-25-11-15(26-14)28-7-5-27(6-8-28)3-1-2-4-29-22(30)20-18-13-9-12-16(18)17(12)19(13)21(20)23(29)31/h10-13,16-21H,1-9H2.
What are the key properties of 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?
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 has a molecular weight of 441.96 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14099295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).