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

C21H33ClN2O3 — CID 67090556

IUPAC1-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)CC(C)C)CC1)O[C@H]2CN.Cl
InChIInChI=1S/C21H32N2O3.ClH/c1-13(2)10-20(24)23-8-6-15(7-9-23)18-11-17-16(19(12-22)26-18)5-4-14(3)21(17)25;/h4-5,13,15,18-19,25H,6-12,22H2,1-3H3;1H/t18-,19-;/m0./s1
InChIKeyCYUSLHNVEBHPFZ-HLRBRJAUSA-N
MW396.96 g/mol
LogP3.35
Rot. Bonds4

About 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

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 (PubChem CID 67090556) has the molecular formula C21H33ClN2O3 and a molecular weight of 396.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
PubChem CID67090556
Molecular FormulaC21H33ClN2O3
Molecular Weight396.96 g/mol
Exact Mass396.22
IUPAC Name1-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)CC(C)C)CC1)O[C@H]2CN.Cl
InChIInChI=1S/C21H32N2O3.ClH/c1-13(2)10-20(24)23-8-6-15(7-9-23)18-11-17-16(19(12-22)26-18)5-4-14(3)21(17)25;/h4-5,13,15,18-19,25H,6-12,22H2,1-3H3;1H/t18-,19-;/m0./s1
InChIKeyCYUSLHNVEBHPFZ-HLRBRJAUSA-N
XLogP3.35
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.96
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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
(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
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
[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] N,N-dibutylcarbamate
CID 68528538
1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
CID 67090255
(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
1-[4-(aminomethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 28706724
5-amino-2-methyl-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzamide;hydrochloride
CID 120626448
3-methyl-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzamide
CID 110819611
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)CC(C)C)CC1)O[C@H]2CN.Cl.
What is the InChIKey of 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?
The InChIKey is CYUSLHNVEBHPFZ-HLRBRJAUSA-N. The full InChI is InChI=1S/C21H32N2O3.ClH/c1-13(2)10-20(24)23-8-6-15(7-9-23)18-11-17-16(19(12-22)26-18)5-4-14(3)21(17)25;/h4-5,13,15,18-19,25H,6-12,22H2,1-3H3;1H/t18-,19-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 396.96 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67090556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).