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

C25H34N2O4 — CID 18396395

IUPAC(1S,3R)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCNC[C@H]1O[C@@H](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/t22-,23-/m1/s1
InChIKeyMNHCBWMPBRIUIV-DHIUTWEWSA-N
MW426.56 g/mol
LogP3.31
Rot. Bonds7

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

(1S,3R)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 18396395) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is (1S,3R)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name(1S,3R)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID18396395
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name(1S,3R)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCNC[C@H]1O[C@@H](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/t22-,23-/m1/s1
InChIKeyMNHCBWMPBRIUIV-DHIUTWEWSA-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 (1S,3R)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of (1S,3R)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol (CID 18396395) is (1S,3R)-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 (1S,3R)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for (1S,3R)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol is CNC[C@H]1O[C@@H](C2(CCc3ccc(OC)cc3)CCNCC2)Cc2c1ccc(O)c2O.
What is the InChIKey of (1S,3R)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is MNHCBWMPBRIUIV-DHIUTWEWSA-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/t22-,23-/m1/s1.
What are the key properties of (1S,3R)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
(1S,3R)-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 (1S,3R)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 18396395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).