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

C23H30N2O4S — CID 11647658

IUPAC(1R,3S)-1-(aminomethyl)-3-(1-benzylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)Cc3ccccc3)CC1)O[C@H]2CN
InChIInChI=1S/C23H30N2O4S/c1-16-7-8-19-20(23(16)26)13-21(29-22(19)14-24)18-9-11-25(12-10-18)30(27,28)15-17-5-3-2-4-6-17/h2-8,18,21-22,26H,9-15,24H2,1H3/t21-,22-/m0/s1
InChIKeyRUXMQAQPHCLAHN-VXKWHMMOSA-N
MW430.57 g/mol
LogP2.88
Rot. Bonds5

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

(1R,3S)-1-(aminomethyl)-3-(1-benzylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11647658) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-(1-benzylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-(1-benzylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11647658
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name(1R,3S)-1-(aminomethyl)-3-(1-benzylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)Cc3ccccc3)CC1)O[C@H]2CN
InChIInChI=1S/C23H30N2O4S/c1-16-7-8-19-20(23(16)26)13-21(29-22(19)14-24)18-9-11-25(12-10-18)30(27,28)15-17-5-3-2-4-6-17/h2-8,18,21-22,26H,9-15,24H2,1H3/t21-,22-/m0/s1
InChIKeyRUXMQAQPHCLAHN-VXKWHMMOSA-N
XLogP2.88
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.88
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-benzylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-(1-benzylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol (CID 11647658) is (1R,3S)-1-(aminomethyl)-3-(1-benzylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-(1-benzylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-(1-benzylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)Cc3ccccc3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-(1-benzylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is RUXMQAQPHCLAHN-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-16-7-8-19-20(23(16)26)13-21(29-22(19)14-24)18-9-11-25(12-10-18)30(27,28)15-17-5-3-2-4-6-17/h2-8,18,21-22,26H,9-15,24H2,1H3/t21-,22-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-(1-benzylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-3-(1-benzylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 430.57 g/mol, XLogP of 2.88, 5 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-benzylsulfonylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11647658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).