(4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone

C14H20N2O2 — CID 148995560

IUPAC(4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2=CC3=C(CCC3O)C2)CC1
InChIInChI=1S/C14H20N2O2/c1-15-4-6-16(7-5-15)14(18)11-8-10-2-3-13(17)12(10)9-11/h9,13,17H,2-8H2,1H3
InChIKeyPYNJMYVIMPEFJU-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.54
Rot. Bonds1

About (4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone

(4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 148995560) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID148995560
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2=CC3=C(CCC3O)C2)CC1
InChIInChI=1S/C14H20N2O2/c1-15-4-6-16(7-5-15)14(18)11-8-10-2-3-13(17)12(10)9-11/h9,13,17H,2-8H2,1H3
InChIKeyPYNJMYVIMPEFJU-UHFFFAOYSA-N
XLogP0.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5,5-Difluoro-4-hydroxy-1,4,6,7-tetrahydroinden-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 158085543
(5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 161730060
(7-hydroxy-4,5,6,7-tetrahydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 157960354
(6-Hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 160102044
(4-hydroxy-4,5,6,7-tetrahydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 161104036

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone (CID 148995560) is (4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2=CC3=C(CCC3O)C2)CC1.
What is the InChIKey of (4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PYNJMYVIMPEFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-15-4-6-16(7-5-15)14(18)11-8-10-2-3-13(17)12(10)9-11/h9,13,17H,2-8H2,1H3.
What are the key properties of (4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone?
(4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-1,4,5,6-tetrahydropentalen-2-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 148995560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).