(1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one

C27H40N2O5S — CID 70906666

IUPAC(1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)C[C@]34CCC3C(C)(C)CCC4=O)CC1)O[C@H]2CN
InChIInChI=1S/C27H40N2O5S/c1-17-4-5-19-20(25(17)31)14-21(34-22(19)15-28)18-8-12-29(13-9-18)35(32,33)16-27-11-6-23(27)26(2,3)10-7-24(27)30/h4-5,18,21-23,31H,6-16,28H2,1-3H3/t21-,22-,23?,27+/m0/s1
InChIKeySFKCGQXARFDTQY-LBRGBBTLSA-N
MW504.69 g/mol
LogP3.47
Rot. Bonds5

About (1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one

(1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one (PubChem CID 70906666) has the molecular formula C27H40N2O5S and a molecular weight of 504.69 g/mol. Its IUPAC name is (1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one.

Molecular Properties

Compound Name(1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one
PubChem CID70906666
Molecular FormulaC27H40N2O5S
Molecular Weight504.69 g/mol
Exact Mass504.27
IUPAC Name(1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)C[C@]34CCC3C(C)(C)CCC4=O)CC1)O[C@H]2CN
InChIInChI=1S/C27H40N2O5S/c1-17-4-5-19-20(25(17)31)14-21(34-22(19)15-28)18-8-12-29(13-9-18)35(32,33)16-27-11-6-23(27)26(2,3)10-7-24(27)30/h4-5,18,21-23,31H,6-16,28H2,1-3H3/t21-,22-,23?,27+/m0/s1
InChIKeySFKCGQXARFDTQY-LBRGBBTLSA-N
XLogP3.47
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.69
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one?
The IUPAC name of (1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one (CID 70906666) is (1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one.
What is the SMILES notation for (1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one?
The canonical SMILES for (1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one is Cc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)C[C@]34CCC3C(C)(C)CCC4=O)CC1)O[C@H]2CN.
What is the InChIKey of (1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one?
The InChIKey is SFKCGQXARFDTQY-LBRGBBTLSA-N. The full InChI is InChI=1S/C27H40N2O5S/c1-17-4-5-19-20(25(17)31)14-21(34-22(19)15-28)18-8-12-29(13-9-18)35(32,33)16-27-11-6-23(27)26(2,3)10-7-24(27)30/h4-5,18,21-23,31H,6-16,28H2,1-3H3/t21-,22-,23?,27+/m0/s1.
What are the key properties of (1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one?
(1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one has a molecular weight of 504.69 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-5,5-dimethylbicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 70906666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).