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

C28H34N2O4S — CID 58870076

IUPAC(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)CCc3cccc4ccccc34)CC1)O[C@H]2CN
InChIInChI=1S/C28H34N2O4S/c1-19-9-10-24-25(28(19)31)17-26(34-27(24)18-29)22-11-14-30(15-12-22)35(32,33)16-13-21-7-4-6-20-5-2-3-8-23(20)21/h2-10,22,26-27,31H,11-18,29H2,1H3/t26-,27-/m0/s1
InChIKeyOOZFGRHMDAIHAM-SVBPBHIXSA-N
MW494.66 g/mol
LogP4.08
Rot. Bonds6

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

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 58870076) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
PubChem CID58870076
Molecular FormulaC28H34N2O4S
Molecular Weight494.66 g/mol
Exact Mass494.22
IUPAC Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)CCc3cccc4ccccc34)CC1)O[C@H]2CN
InChIInChI=1S/C28H34N2O4S/c1-19-9-10-24-25(28(19)31)17-26(34-27(24)18-29)22-11-14-30(15-12-22)35(32,33)16-13-21-7-4-6-20-5-2-3-8-23(20)21/h2-10,22,26-27,31H,11-18,29H2,1H3/t26-,27-/m0/s1
InChIKeyOOZFGRHMDAIHAM-SVBPBHIXSA-N
XLogP4.08
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.08
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)-6-methyl-3-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (CID 58870076) is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)CCc3cccc4ccccc34)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is OOZFGRHMDAIHAM-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-19-9-10-24-25(28(19)31)17-26(34-27(24)18-29)22-11-14-30(15-12-22)35(32,33)16-13-21-7-4-6-20-5-2-3-8-23(20)21/h2-10,22,26-27,31H,11-18,29H2,1H3/t26-,27-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 494.66 g/mol, XLogP of 4.08, 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)-6-methyl-3-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 58870076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).