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

C19H30N2O4S — CID 11653841

IUPAC(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)C(C)C)CC1)O[C@H]2CN
InChIInChI=1S/C19H30N2O4S/c1-12(2)26(23,24)21-8-6-14(7-9-21)17-10-16-15(18(11-20)25-17)5-4-13(3)19(16)22/h4-5,12,14,17-18,22H,6-11,20H2,1-3H3/t17-,18-/m0/s1
InChIKeyIUOPQHKELGMZNR-ROUUACIJSA-N
MW382.53 g/mol
LogP2.09
Rot. Bonds4

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

(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11653841) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11653841
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)C(C)C)CC1)O[C@H]2CN
InChIInChI=1S/C19H30N2O4S/c1-12(2)26(23,24)21-8-6-14(7-9-21)17-10-16-15(18(11-20)25-17)5-4-13(3)19(16)22/h4-5,12,14,17-18,22H,6-11,20H2,1-3H3/t17-,18-/m0/s1
InChIKeyIUOPQHKELGMZNR-ROUUACIJSA-N
XLogP2.09
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.09
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-propan-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol (CID 11653841) is (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)C(C)C)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is IUOPQHKELGMZNR-ROUUACIJSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-12(2)26(23,24)21-8-6-14(7-9-21)17-10-16-15(18(11-20)25-17)5-4-13(3)19(16)22/h4-5,12,14,17-18,22H,6-11,20H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 382.53 g/mol, XLogP of 2.09, 4 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-propan-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11653841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).