2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline

C25H35N5O — CID 154853728

IUPAC2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline
SMILESCc1nc2ccccc2nc1N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C25H35N5O/c1-20(2)29-17-15-28(16-18-29)12-6-7-19-31-22-10-13-30(14-11-22)25-21(3)26-23-8-4-5-9-24(23)27-25/h4-5,8-9,20,22H,10-19H2,1-3H3
InChIKeyMHNCPRJQCRNNJT-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.95
Rot. Bonds5

About 2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline

2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline (PubChem CID 154853728) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline.

Molecular Properties

Compound Name2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline
PubChem CID154853728
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline
SMILESCc1nc2ccccc2nc1N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C25H35N5O/c1-20(2)29-17-15-28(16-18-29)12-6-7-19-31-22-10-13-30(14-11-22)25-21(3)26-23-8-4-5-9-24(23)27-25/h4-5,8-9,20,22H,10-19H2,1-3H3
InChIKeyMHNCPRJQCRNNJT-UHFFFAOYSA-N
XLogP2.95
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline?
The IUPAC name of 2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline (CID 154853728) is 2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline.
What is the SMILES notation for 2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline?
The canonical SMILES for 2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline is Cc1nc2ccccc2nc1N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1.
What is the InChIKey of 2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline?
The InChIKey is MHNCPRJQCRNNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-20(2)29-17-15-28(16-18-29)12-6-7-19-31-22-10-13-30(14-11-22)25-21(3)26-23-8-4-5-9-24(23)27-25/h4-5,8-9,20,22H,10-19H2,1-3H3.
What are the key properties of 2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline?
2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline has a molecular weight of 421.59 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline is sourced from PubChem (CID 154853728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).