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

C23H28Cl2N2O4 — CID 67089685

IUPAC(2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)Oc3ccccc3Cl)CC1)O[C@H]2CN.Cl
InChIInChI=1S/C23H27ClN2O4.ClH/c1-14-6-7-16-17(22(14)27)12-20(29-21(16)13-25)15-8-10-26(11-9-15)23(28)30-19-5-3-2-4-18(19)24;/h2-7,15,20-21,27H,8-13,25H2,1H3;1H/t20-,21-;/m0./s1
InChIKeyNRMMSNOFAROXIC-GUTACTQSSA-N
MW467.39 g/mol
LogP4.63
Rot. Bonds3

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

(2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride (PubChem CID 67089685) has the molecular formula C23H28Cl2N2O4 and a molecular weight of 467.39 g/mol. Its IUPAC name is (2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
PubChem CID67089685
Molecular FormulaC23H28Cl2N2O4
Molecular Weight467.39 g/mol
Exact Mass466.14
IUPAC Name(2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)Oc3ccccc3Cl)CC1)O[C@H]2CN.Cl
InChIInChI=1S/C23H27ClN2O4.ClH/c1-14-6-7-16-17(22(14)27)12-20(29-21(16)13-25)15-8-10-26(11-9-15)23(28)30-19-5-3-2-4-18(19)24;/h2-7,15,20-21,27H,8-13,25H2,1H3;1H/t20-,21-;/m0./s1
InChIKeyNRMMSNOFAROXIC-GUTACTQSSA-N
XLogP4.63
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
CID 69465260
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
1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
CID 67090255
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)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 58870055
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
(2-chlorophenyl) 4-ethylpiperidine-1-carboxylate
CID 89322008
(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
4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide
CID 86612286

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of (2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride (CID 67089685) is (2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for (2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for (2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride is Cc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)Oc3ccccc3Cl)CC1)O[C@H]2CN.Cl.
What is the InChIKey of (2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride?
The InChIKey is NRMMSNOFAROXIC-GUTACTQSSA-N. The full InChI is InChI=1S/C23H27ClN2O4.ClH/c1-14-6-7-16-17(22(14)27)12-20(29-21(16)13-25)15-8-10-26(11-9-15)23(28)30-19-5-3-2-4-18(19)24;/h2-7,15,20-21,27H,8-13,25H2,1H3;1H/t20-,21-;/m0./s1.
What are the key properties of (2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride?
(2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 467.39 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 67089685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).