1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride

C26H31ClN2O4S — CID 67090255

IUPAC1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
SMILESCc1ccc2c(c1O)CC(C1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)OC2CN.Cl
InChIInChI=1S/C26H30N2O4S.ClH/c1-17-6-9-22-23(26(17)29)15-24(32-25(22)16-27)19-10-12-28(13-11-19)33(30,31)21-8-7-18-4-2-3-5-20(18)14-21;/h2-9,14,19,24-25,29H,10-13,15-16,27H2,1H3;1H
InChIKeyWQCYSRKRYFDSAW-UHFFFAOYSA-N
MW503.06 g/mol
LogP4.32
Rot. Bonds4

About 1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride

1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride (PubChem CID 67090255) has the molecular formula C26H31ClN2O4S and a molecular weight of 503.06 g/mol. Its IUPAC name is 1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride.

Molecular Properties

Compound Name1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
PubChem CID67090255
Molecular FormulaC26H31ClN2O4S
Molecular Weight503.06 g/mol
Exact Mass502.17
IUPAC Name1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
SMILESCc1ccc2c(c1O)CC(C1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)OC2CN.Cl
InChIInChI=1S/C26H30N2O4S.ClH/c1-17-6-9-22-23(26(17)29)15-24(32-25(22)16-27)19-10-12-28(13-11-19)33(30,31)21-8-7-18-4-2-3-5-20(18)14-21;/h2-9,14,19,24-25,29H,10-13,15-16,27H2,1H3;1H
InChIKeyWQCYSRKRYFDSAW-UHFFFAOYSA-N
XLogP4.32
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.06
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-naphthalen-2-ylsulfonylpyrrolidin-3-yl)methanamine
CID 62063398
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
(3S)-1-naphthalen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119993487
(2R,6R)-2,6-dimethyl-4-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)morpholine
CID 1333651
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-naphthalen-2-ylsulfonyl-4-phenylpiperidine
CID 4729267
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
N-methyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119963029
N-(cyclopropylmethyl)-1-naphthalen-2-ylsulfonylpiperidin-4-amine;hydrochloride
CID 119987587
N-(2-hydroxyethyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 3911093

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The IUPAC name of 1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride (CID 67090255) is 1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride.
What is the SMILES notation for 1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The canonical SMILES for 1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride is Cc1ccc2c(c1O)CC(C1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)OC2CN.Cl.
What is the InChIKey of 1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The InChIKey is WQCYSRKRYFDSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S.ClH/c1-17-6-9-22-23(26(17)29)15-24(32-25(22)16-27)19-10-12-28(13-11-19)33(30,31)21-8-7-18-4-2-3-5-20(18)14-21;/h2-9,14,19,24-25,29H,10-13,15-16,27H2,1H3;1H.
What are the key properties of 1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride has a molecular weight of 503.06 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride is sourced from PubChem (CID 67090255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).