(1R,3S)-1-(aminomethyl)-3-(1-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol

C29H34N2O4S — CID 58870056

IUPAC(1R,3S)-1-(aminomethyl)-3-(1-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)C(c3ccccc3)c3ccccc3)CC1)O[C@H]2CN
InChIInChI=1S/C29H34N2O4S/c1-20-12-13-24-25(28(20)32)18-26(35-27(24)19-30)21-14-16-31(17-15-21)36(33,34)29(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,21,26-27,29,32H,14-19,30H2,1H3/t26-,27-/m0/s1
InChIKeyYTLUEFTUSFATEX-SVBPBHIXSA-N
MW506.67 g/mol
LogP4.47
Rot. Bonds6

About (1R,3S)-1-(aminomethyl)-3-(1-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol

(1R,3S)-1-(aminomethyl)-3-(1-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 58870056) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-(1-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-(1-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol
PubChem CID58870056
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC Name(1R,3S)-1-(aminomethyl)-3-(1-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)C(c3ccccc3)c3ccccc3)CC1)O[C@H]2CN
InChIInChI=1S/C29H34N2O4S/c1-20-12-13-24-25(28(20)32)18-26(35-27(24)19-30)21-14-16-31(17-15-21)36(33,34)29(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,21,26-27,29,32H,14-19,30H2,1H3/t26-,27-/m0/s1
InChIKeyYTLUEFTUSFATEX-SVBPBHIXSA-N
XLogP4.47
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.47
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-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-(1-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol (CID 58870056) is (1R,3S)-1-(aminomethyl)-3-(1-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-(1-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-(1-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)C(c3ccccc3)c3ccccc3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-(1-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is YTLUEFTUSFATEX-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-20-12-13-24-25(28(20)32)18-26(35-27(24)19-30)21-14-16-31(17-15-21)36(33,34)29(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,21,26-27,29,32H,14-19,30H2,1H3/t26-,27-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-(1-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-3-(1-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 506.67 g/mol, XLogP of 4.47, 6 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-benzhydrylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 58870056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).