2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline

C22H31N5O2 — CID 23368044

IUPAC2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline
SMILESCOc1cccc(N2CCN(CCCCOc3cnc4c(n3)CCCC4)CC2)n1
InChIInChI=1S/C22H31N5O2/c1-28-21-10-6-9-20(25-21)27-14-12-26(13-15-27)11-4-5-16-29-22-17-23-18-7-2-3-8-19(18)24-22/h6,9-10,17H,2-5,7-8,11-16H2,1H3
InChIKeyYFKDNJIBFHCXIX-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.74
Rot. Bonds8

About 2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline

2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline (PubChem CID 23368044) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline.

Molecular Properties

Compound Name2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline
PubChem CID23368044
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline
SMILESCOc1cccc(N2CCN(CCCCOc3cnc4c(n3)CCCC4)CC2)n1
InChIInChI=1S/C22H31N5O2/c1-28-21-10-6-9-20(25-21)27-14-12-26(13-15-27)11-4-5-16-29-22-17-23-18-7-2-3-8-19(18)24-22/h6,9-10,17H,2-5,7-8,11-16H2,1H3
InChIKeyYFKDNJIBFHCXIX-UHFFFAOYSA-N
XLogP2.74
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline?
The IUPAC name of 2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline (CID 23368044) is 2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline.
What is the SMILES notation for 2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline?
The canonical SMILES for 2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline is COc1cccc(N2CCN(CCCCOc3cnc4c(n3)CCCC4)CC2)n1.
What is the InChIKey of 2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline?
The InChIKey is YFKDNJIBFHCXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-28-21-10-6-9-20(25-21)27-14-12-26(13-15-27)11-4-5-16-29-22-17-23-18-7-2-3-8-19(18)24-22/h6,9-10,17H,2-5,7-8,11-16H2,1H3.
What are the key properties of 2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline?
2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline has a molecular weight of 397.52 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline is sourced from PubChem (CID 23368044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).