ethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol

C25H47N3O2 — CID 142364770

IUPACethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol
SMILESCC.CC.CC.CC.CN1CCN(CC#Cc2ccc(OC3CC(O)C3)cn2)CC1
InChIInChI=1S/C17H23N3O2.4C2H6/c1-19-7-9-20(10-8-19)6-2-3-14-4-5-16(13-18-14)22-17-11-15(21)12-17;4*1-2/h4-5,13,15,17,21H,6-12H2,1H3;4*1-2H3
InChIKeyKNIIDUASYPGQCA-UHFFFAOYSA-N
MW421.67 g/mol
LogP4.69
Rot. Bonds3

About ethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol

ethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol (PubChem CID 142364770) has the molecular formula C25H47N3O2 and a molecular weight of 421.67 g/mol. Its IUPAC name is ethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol.

Molecular Properties

Compound Nameethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol
PubChem CID142364770
Molecular FormulaC25H47N3O2
Molecular Weight421.67 g/mol
Exact Mass421.37
IUPAC Nameethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol
SMILESCC.CC.CC.CC.CN1CCN(CC#Cc2ccc(OC3CC(O)C3)cn2)CC1
InChIInChI=1S/C17H23N3O2.4C2H6/c1-19-7-9-20(10-8-19)6-2-3-14-4-5-16(13-18-14)22-17-11-15(21)12-17;4*1-2/h4-5,13,15,17,21H,6-12H2,1H3;4*1-2H3
InChIKeyKNIIDUASYPGQCA-UHFFFAOYSA-N
XLogP4.69
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.67
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol?
The IUPAC name of ethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol (CID 142364770) is ethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol.
What is the SMILES notation for ethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol?
The canonical SMILES for ethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol is CC.CC.CC.CC.CN1CCN(CC#Cc2ccc(OC3CC(O)C3)cn2)CC1.
What is the InChIKey of ethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol?
The InChIKey is KNIIDUASYPGQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.4C2H6/c1-19-7-9-20(10-8-19)6-2-3-14-4-5-16(13-18-14)22-17-11-15(21)12-17;4*1-2/h4-5,13,15,17,21H,6-12H2,1H3;4*1-2H3.
What are the key properties of ethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol?
ethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol has a molecular weight of 421.67 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]oxy]cyclobutan-1-ol is sourced from PubChem (CID 142364770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).