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

C24H40N2O4S — CID 11539723

IUPAC(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-octylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol
SMILESCCCCCCCCS(=O)(=O)N1CCC([C@@H]2Cc3c(ccc(C)c3O)[C@H](CN)O2)CC1
InChIInChI=1S/C24H40N2O4S/c1-3-4-5-6-7-8-15-31(28,29)26-13-11-19(12-14-26)22-16-21-20(23(17-25)30-22)10-9-18(2)24(21)27/h9-10,19,22-23,27H,3-8,11-17,25H2,1-2H3/t22-,23-/m0/s1
InChIKeySZESCBBOZOCCSP-GOTSBHOMSA-N
MW452.66 g/mol
LogP4.04
Rot. Bonds10

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

(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-octylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11539723) has the molecular formula C24H40N2O4S and a molecular weight of 452.66 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-octylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-octylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11539723
Molecular FormulaC24H40N2O4S
Molecular Weight452.66 g/mol
Exact Mass452.27
IUPAC Name(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-octylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol
SMILESCCCCCCCCS(=O)(=O)N1CCC([C@@H]2Cc3c(ccc(C)c3O)[C@H](CN)O2)CC1
InChIInChI=1S/C24H40N2O4S/c1-3-4-5-6-7-8-15-31(28,29)26-13-11-19(12-14-26)22-16-21-20(23(17-25)30-22)10-9-18(2)24(21)27/h9-10,19,22-23,27H,3-8,11-17,25H2,1-2H3/t22-,23-/m0/s1
InChIKeySZESCBBOZOCCSP-GOTSBHOMSA-N
XLogP4.04
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.66
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-octylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-octylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol (CID 11539723) is (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-octylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-octylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-octylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol is CCCCCCCCS(=O)(=O)N1CCC([C@@H]2Cc3c(ccc(C)c3O)[C@H](CN)O2)CC1.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-octylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is SZESCBBOZOCCSP-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H40N2O4S/c1-3-4-5-6-7-8-15-31(28,29)26-13-11-19(12-14-26)22-16-21-20(23(17-25)30-22)10-9-18(2)24(21)27/h9-10,19,22-23,27H,3-8,11-17,25H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-octylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-octylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 452.66 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-octylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11539723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).