[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate

C24H30N2O5 — CID 68528871

IUPAC[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(OC(=O)OCc3ccccc3)CC1)O[C@H]2CN
InChIInChI=1S/C24H30N2O5/c1-16-7-8-19-20(23(16)27)13-21(30-22(19)14-25)18-9-11-26(12-10-18)31-24(28)29-15-17-5-3-2-4-6-17/h2-8,18,21-22,27H,9-15,25H2,1H3/t21-,22-/m0/s1
InChIKeyMWCZNAUCUAHIIL-VXKWHMMOSA-N
MW426.51 g/mol
LogP3.62
Rot. Bonds5

About [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate

[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate (PubChem CID 68528871) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate.

Molecular Properties

Compound Name[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate
PubChem CID68528871
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(OC(=O)OCc3ccccc3)CC1)O[C@H]2CN
InChIInChI=1S/C24H30N2O5/c1-16-7-8-19-20(23(16)27)13-21(30-22(19)14-25)18-9-11-26(12-10-18)31-24(28)29-15-17-5-3-2-4-6-17/h2-8,18,21-22,27H,9-15,25H2,1H3/t21-,22-/m0/s1
InChIKeyMWCZNAUCUAHIIL-VXKWHMMOSA-N
XLogP3.62
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] N,N-dibutylcarbamate
CID 68528538
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
(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
CID 69465260
(2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
CID 67089685
(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
benzyl (4-piperazin-1-ylpiperidin-1-yl) carbonate
CID 69119896
benzyl 4-(oxiran-2-yl)piperidine-1-carboxylate;ethane
CID 145307834
ethyl (2R,6R)-6-benzyl-2-cyclohexyl-4-hydroxy-3,6-dihydro-2H-pyran-5-carboxylate
CID 134931070
bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate
CID 134590867
benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243
benzyl 2,6-dimethyl-1,3-oxazinane-3-carboxylate
CID 156517654

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate?
The IUPAC name of [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate (CID 68528871) is [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate.
What is the SMILES notation for [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate?
The canonical SMILES for [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate is Cc1ccc2c(c1O)C[C@@H](C1CCN(OC(=O)OCc3ccccc3)CC1)O[C@H]2CN.
What is the InChIKey of [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate?
The InChIKey is MWCZNAUCUAHIIL-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-16-7-8-19-20(23(16)27)13-21(30-22(19)14-25)18-9-11-26(12-10-18)31-24(28)29-15-17-5-3-2-4-6-17/h2-8,18,21-22,27H,9-15,25H2,1H3/t21-,22-/m0/s1.
What are the key properties of [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate?
[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate has a molecular weight of 426.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate is sourced from PubChem (CID 68528871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).