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

C25H34N2O4 — CID 19595470

IUPAC3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCNCC1OC(C2(CCc3ccc(OC)cc3)CCNCC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C25H34N2O4/c1-26-16-22-19-7-8-21(28)24(29)20(19)15-23(31-22)25(11-13-27-14-12-25)10-9-17-3-5-18(30-2)6-4-17/h3-8,22-23,26-29H,9-16H2,1-2H3
InChIKeyMNHCBWMPBRIUIV-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.31
Rot. Bonds7

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

3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 19595470) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID19595470
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCNCC1OC(C2(CCc3ccc(OC)cc3)CCNCC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C25H34N2O4/c1-26-16-22-19-7-8-21(28)24(29)20(19)15-23(31-22)25(11-13-27-14-12-25)10-9-17-3-5-18(30-2)6-4-17/h3-8,22-23,26-29H,9-16H2,1-2H3
InChIKeyMNHCBWMPBRIUIV-UHFFFAOYSA-N
XLogP3.31
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of 3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol (CID 19595470) is 3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for 3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for 3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol is CNCC1OC(C2(CCc3ccc(OC)cc3)CCNCC2)Cc2c1ccc(O)c2O.
What is the InChIKey of 3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is MNHCBWMPBRIUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-26-16-22-19-7-8-21(28)24(29)20(19)15-23(31-22)25(11-13-27-14-12-25)10-9-17-3-5-18(30-2)6-4-17/h3-8,22-23,26-29H,9-16H2,1-2H3.
What are the key properties of 3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 426.56 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 19595470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).