1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol

C24H32N2O3 — CID 19595422

IUPAC1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCNCC1OC(C2CCN(CCc3ccccc3)CC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C24H32N2O3/c1-25-16-23-19-7-8-21(27)24(28)20(19)15-22(29-23)18-10-13-26(14-11-18)12-9-17-5-3-2-4-6-17/h2-8,18,22-23,25,27-28H,9-16H2,1H3
InChIKeyIRYUCMOMOGQFLE-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.25
Rot. Bonds6

About 1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol

1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 19595422) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID19595422
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCNCC1OC(C2CCN(CCc3ccccc3)CC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C24H32N2O3/c1-25-16-23-19-7-8-21(27)24(28)20(19)15-22(29-23)18-10-13-26(14-11-18)12-9-17-5-3-2-4-6-17/h2-8,18,22-23,25,27-28H,9-16H2,1H3
InChIKeyIRYUCMOMOGQFLE-UHFFFAOYSA-N
XLogP3.25
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol 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 1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of 1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol (CID 19595422) is 1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for 1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for 1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol is CNCC1OC(C2CCN(CCc3ccccc3)CC2)Cc2c1ccc(O)c2O.
What is the InChIKey of 1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is IRYUCMOMOGQFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-25-16-23-19-7-8-21(27)24(28)20(19)15-22(29-23)18-10-13-26(14-11-18)12-9-17-5-3-2-4-6-17/h2-8,18,22-23,25,27-28H,9-16H2,1H3.
What are the key properties of 1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol?
1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 396.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylaminomethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 19595422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).