(3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride

C28H39ClN2O3S — CID 46867667

IUPAC(3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CS1.Cl
InChIInChI=1S/C28H38N2O3S.ClH/c1-18(2)25(29-27(33)26-13-20-8-9-24(32)12-21(20)17-34-26)16-30-11-10-28(4,19(3)15-30)22-6-5-7-23(31)14-22;/h5-9,12,14,18-19,25-26,31-32H,10-11,13,15-17H2,1-4H3,(H,29,33);1H/t19-,25+,26-,28+;/m0./s1
InChIKeyHBMBXAPDAIMMAF-IXZUKJEDSA-N
MW519.15 g/mol
LogP5.12
Rot. Bonds6

About (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride

(3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride (PubChem CID 46867667) has the molecular formula C28H39ClN2O3S and a molecular weight of 519.15 g/mol. Its IUPAC name is (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride
PubChem CID46867667
Molecular FormulaC28H39ClN2O3S
Molecular Weight519.15 g/mol
Exact Mass518.24
IUPAC Name(3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CS1.Cl
InChIInChI=1S/C28H38N2O3S.ClH/c1-18(2)25(29-27(33)26-13-20-8-9-24(32)12-21(20)17-34-26)16-30-11-10-28(4,19(3)15-30)22-6-5-7-23(31)14-22;/h5-9,12,14,18-19,25-26,31-32H,10-11,13,15-17H2,1-4H3,(H,29,33);1H/t19-,25+,26-,28+;/m0./s1
InChIKeyHBMBXAPDAIMMAF-IXZUKJEDSA-N
XLogP5.12
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.15
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride (CID 46867667) is (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride is CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CS1.Cl.
What is the InChIKey of (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride?
The InChIKey is HBMBXAPDAIMMAF-IXZUKJEDSA-N. The full InChI is InChI=1S/C28H38N2O3S.ClH/c1-18(2)25(29-27(33)26-13-20-8-9-24(32)12-21(20)17-34-26)16-30-11-10-28(4,19(3)15-30)22-6-5-7-23(31)14-22;/h5-9,12,14,18-19,25-26,31-32H,10-11,13,15-17H2,1-4H3,(H,29,33);1H/t19-,25+,26-,28+;/m0./s1.
What are the key properties of (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride?
(3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride has a molecular weight of 519.15 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride is sourced from PubChem (CID 46867667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).