2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline

C70H90N8O4 — CID 163198870

IUPAC2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline
SMILESc1cc(-c2nc3cc4nc(-c5ccc(OCCCCN6CCCCC6)cc5)c(-c5ccc(OCCCCN6CCCCC6)cc5)nc4cc3nc2-c2ccc(OCCCCN3CCCCC3)cc2)ccc1OCCCCN1CCCCC1
InChIInChI=1S/C70H90N8O4/c1-5-37-75(38-6-1)45-13-17-49-79-59-29-21-55(22-30-59)67-68(56-23-31-60(32-24-56)80-50-18-14-46-76-39-7-2-8-40-76)72-64-54-66-65(53-63(64)71-67)73-69(57-25-33-61(34-26-57)81-51-19-15-47-77-41-9-3-10-42-77)70(74-66)58-27-35-62(36-28-58)82-52-20-16-48-78-43-11-4-12-44-78/h21-36,53-54H,1-20,37-52H2
InChIKeyUSPDUHQUKIAOIT-UHFFFAOYSA-N
MW1107.54 g/mol
LogP14.82
Rot. Bonds28

About 2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline

2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline (PubChem CID 163198870) has the molecular formula C70H90N8O4 and a molecular weight of 1107.54 g/mol. Its IUPAC name is 2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline.

Molecular Properties

Compound Name2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline
PubChem CID163198870
Molecular FormulaC70H90N8O4
Molecular Weight1107.54 g/mol
Exact Mass1106.71
IUPAC Name2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline
SMILESc1cc(-c2nc3cc4nc(-c5ccc(OCCCCN6CCCCC6)cc5)c(-c5ccc(OCCCCN6CCCCC6)cc5)nc4cc3nc2-c2ccc(OCCCCN3CCCCC3)cc2)ccc1OCCCCN1CCCCC1
InChIInChI=1S/C70H90N8O4/c1-5-37-75(38-6-1)45-13-17-49-79-59-29-21-55(22-30-59)67-68(56-23-31-60(32-24-56)80-50-18-14-46-76-39-7-2-8-40-76)72-64-54-66-65(53-63(64)71-67)73-69(57-25-33-61(34-26-57)81-51-19-15-47-77-41-9-3-10-42-77)70(74-66)58-27-35-62(36-28-58)82-52-20-16-48-78-43-11-4-12-44-78/h21-36,53-54H,1-20,37-52H2
InChIKeyUSPDUHQUKIAOIT-UHFFFAOYSA-N
XLogP14.82
TPSA101.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.54
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline with MolForge

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Related Compounds

3,6-bis(4-piperidin-1-ylbutoxy)acridine
CID 20553482
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
5-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 22326855
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine
CID 2232435

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline?
The IUPAC name of 2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline (CID 163198870) is 2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline.
What is the SMILES notation for 2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline?
The canonical SMILES for 2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline is c1cc(-c2nc3cc4nc(-c5ccc(OCCCCN6CCCCC6)cc5)c(-c5ccc(OCCCCN6CCCCC6)cc5)nc4cc3nc2-c2ccc(OCCCCN3CCCCC3)cc2)ccc1OCCCCN1CCCCC1.
What is the InChIKey of 2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline?
The InChIKey is USPDUHQUKIAOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H90N8O4/c1-5-37-75(38-6-1)45-13-17-49-79-59-29-21-55(22-30-59)67-68(56-23-31-60(32-24-56)80-50-18-14-46-76-39-7-2-8-40-76)72-64-54-66-65(53-63(64)71-67)73-69(57-25-33-61(34-26-57)81-51-19-15-47-77-41-9-3-10-42-77)70(74-66)58-27-35-62(36-28-58)82-52-20-16-48-78-43-11-4-12-44-78/h21-36,53-54H,1-20,37-52H2.
What are the key properties of 2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline?
2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline has a molecular weight of 1107.54 g/mol, XLogP of 14.82, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline is sourced from PubChem (CID 163198870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).