(1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol

C26H36N2O4S — CID 11662861

IUPAC(1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C26H36N2O4S/c1-17-5-10-21-22(25(17)29)15-23(32-24(21)16-27)18-11-13-28(14-12-18)33(30,31)20-8-6-19(7-9-20)26(2,3)4/h5-10,18,23-24,29H,11-16,27H2,1-4H3/t23-,24-/m0/s1
InChIKeyAPSHRLPOALCGDX-ZEQRLZLVSA-N
MW472.65 g/mol
LogP4.04
Rot. Bonds4

About (1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol

(1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11662861) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11662861
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC Name(1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C26H36N2O4S/c1-17-5-10-21-22(25(17)29)15-23(32-24(21)16-27)18-11-13-28(14-12-18)33(30,31)20-8-6-19(7-9-20)26(2,3)4/h5-10,18,23-24,29H,11-16,27H2,1-4H3/t23-,24-/m0/s1
InChIKeyAPSHRLPOALCGDX-ZEQRLZLVSA-N
XLogP4.04
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (CID 11662861) is (1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is APSHRLPOALCGDX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-17-5-10-21-22(25(17)29)15-23(32-24(21)16-27)18-11-13-28(14-12-18)33(30,31)20-8-6-19(7-9-20)26(2,3)4/h5-10,18,23-24,29H,11-16,27H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 472.65 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11662861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).