(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride

C23H29ClN2O5 — CID 69465260

IUPAC(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
SMILESCc1ccc2c(c1O)CC(C1CCN(C(=O)Oc3ccccc3O)CC1)OC2CN.Cl
InChIInChI=1S/C23H28N2O5.ClH/c1-14-6-7-16-17(22(14)27)12-20(29-21(16)13-24)15-8-10-25(11-9-15)23(28)30-19-5-3-2-4-18(19)26;/h2-7,15,20-21,26-27H,8-13,24H2,1H3;1H
InChIKeyTUCSFFVTXIKSKH-UHFFFAOYSA-N
MW448.95 g/mol
LogP3.68
Rot. Bonds3

About (2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride

(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride (PubChem CID 69465260) has the molecular formula C23H29ClN2O5 and a molecular weight of 448.95 g/mol. Its IUPAC name is (2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
PubChem CID69465260
Molecular FormulaC23H29ClN2O5
Molecular Weight448.95 g/mol
Exact Mass448.18
IUPAC Name(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
SMILESCc1ccc2c(c1O)CC(C1CCN(C(=O)Oc3ccccc3O)CC1)OC2CN.Cl
InChIInChI=1S/C23H28N2O5.ClH/c1-14-6-7-16-17(22(14)27)12-20(29-21(16)13-24)15-8-10-25(11-9-15)23(28)30-19-5-3-2-4-18(19)26;/h2-7,15,20-21,26-27H,8-13,24H2,1H3;1H
InChIKeyTUCSFFVTXIKSKH-UHFFFAOYSA-N
XLogP3.68
TPSA105.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
CID 67089685
naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate
CID 11583156
1-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 67090556
2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid
CID 68534386
(1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
CID 67089740
1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
CID 67090255
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 58870055
[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] N,N-dibutylcarbamate
CID 68528538
N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide
CID 58870024
(1R,4S)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 11598359
2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone
CID 89088660
benzyl 4-(oxiran-2-yl)piperidine-1-carboxylate;ethane
CID 145307834

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of (2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride (CID 69465260) is (2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for (2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for (2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride is Cc1ccc2c(c1O)CC(C1CCN(C(=O)Oc3ccccc3O)CC1)OC2CN.Cl.
What is the InChIKey of (2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride?
The InChIKey is TUCSFFVTXIKSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5.ClH/c1-14-6-7-16-17(22(14)27)12-20(29-21(16)13-24)15-8-10-25(11-9-15)23(28)30-19-5-3-2-4-18(19)26;/h2-7,15,20-21,26-27H,8-13,24H2,1H3;1H.
What are the key properties of (2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride?
(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 448.95 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 69465260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).