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

C25H34N2O4S — CID 58870112

IUPAC(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C25H34N2O4S/c1-16(2)18-5-7-20(8-6-18)32(29,30)27-12-10-19(11-13-27)23-14-22-21(24(15-26)31-23)9-4-17(3)25(22)28/h4-9,16,19,23-24,28H,10-15,26H2,1-3H3/t23-,24-/m0/s1
InChIKeyJEFBHAFJWAKVSV-ZEQRLZLVSA-N
MW458.62 g/mol
LogP3.87
Rot. Bonds5

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

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 58870112) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
PubChem CID58870112
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C25H34N2O4S/c1-16(2)18-5-7-20(8-6-18)32(29,30)27-12-10-19(11-13-27)23-14-22-21(24(15-26)31-23)9-4-17(3)25(22)28/h4-9,16,19,23-24,28H,10-15,26H2,1-3H3/t23-,24-/m0/s1
InChIKeyJEFBHAFJWAKVSV-ZEQRLZLVSA-N
XLogP3.87
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 53.87
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-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (CID 58870112) is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is JEFBHAFJWAKVSV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-16(2)18-5-7-20(8-6-18)32(29,30)27-12-10-19(11-13-27)23-14-22-21(24(15-26)31-23)9-4-17(3)25(22)28/h4-9,16,19,23-24,28H,10-15,26H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 458.62 g/mol, XLogP of 3.87, 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)-6-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 58870112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).