(1R,3S)-1-(aminomethyl)-3-[1-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol

C30H36N2O4S — CID 11642136

IUPAC(1R,3S)-1-(aminomethyl)-3-[1-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)CC(c3ccccc3)c3ccccc3)CC1)O[C@H]2CN
InChIInChI=1S/C30H36N2O4S/c1-21-12-13-25-26(30(21)33)18-28(36-29(25)19-31)24-14-16-32(17-15-24)37(34,35)20-27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,24,27-29,33H,14-20,31H2,1H3/t28-,29-/m0/s1
InChIKeyGUBHHPKJGREISE-VMPREFPWSA-N
MW520.70 g/mol
LogP4.52
Rot. Bonds7

About (1R,3S)-1-(aminomethyl)-3-[1-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol

(1R,3S)-1-(aminomethyl)-3-[1-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11642136) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[1-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-[1-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11642136
Molecular FormulaC30H36N2O4S
Molecular Weight520.70 g/mol
Exact Mass520.24
IUPAC Name(1R,3S)-1-(aminomethyl)-3-[1-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)CC(c3ccccc3)c3ccccc3)CC1)O[C@H]2CN
InChIInChI=1S/C30H36N2O4S/c1-21-12-13-25-26(30(21)33)18-28(36-29(25)19-31)24-14-16-32(17-15-24)37(34,35)20-27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,24,27-29,33H,14-20,31H2,1H3/t28-,29-/m0/s1
InChIKeyGUBHHPKJGREISE-VMPREFPWSA-N
XLogP4.52
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.52
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-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (CID 11642136) is (1R,3S)-1-(aminomethyl)-3-[1-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-[1-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-[1-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)CC(c3ccccc3)c3ccccc3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-[1-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is GUBHHPKJGREISE-VMPREFPWSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-21-12-13-25-26(30(21)33)18-28(36-29(25)19-31)24-14-16-32(17-15-24)37(34,35)20-27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,24,27-29,33H,14-20,31H2,1H3/t28-,29-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-[1-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-3-[1-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 520.70 g/mol, XLogP of 4.52, 7 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-(2,2-diphenylethylsulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11642136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).