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

C25H30N2O2S — CID 11560871

IUPAC(1R,3S)-1-(aminomethyl)-3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3csc4ccccc34)CC1)O[C@H]2CN
InChIInChI=1S/C25H30N2O2S/c1-16-6-7-20-21(25(16)28)12-22(29-23(20)13-26)17-8-10-27(11-9-17)14-18-15-30-24-5-3-2-4-19(18)24/h2-7,15,17,22-23,28H,8-14,26H2,1H3/t22-,23-/m0/s1
InChIKeyCEJVKVYLAVYIIS-GOTSBHOMSA-N
MW422.59 g/mol
LogP4.77
Rot. Bonds4

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

(1R,3S)-1-(aminomethyl)-3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11560871) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11560871
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name(1R,3S)-1-(aminomethyl)-3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3csc4ccccc34)CC1)O[C@H]2CN
InChIInChI=1S/C25H30N2O2S/c1-16-6-7-20-21(25(16)28)12-22(29-23(20)13-26)17-8-10-27(11-9-17)14-18-15-30-24-5-3-2-4-19(18)24/h2-7,15,17,22-23,28H,8-14,26H2,1H3/t22-,23-/m0/s1
InChIKeyCEJVKVYLAVYIIS-GOTSBHOMSA-N
XLogP4.77
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.77
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-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (CID 11560871) is (1R,3S)-1-(aminomethyl)-3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3csc4ccccc34)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is CEJVKVYLAVYIIS-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-16-6-7-20-21(25(16)28)12-22(29-23(20)13-26)17-8-10-27(11-9-17)14-18-15-30-24-5-3-2-4-19(18)24/h2-7,15,17,22-23,28H,8-14,26H2,1H3/t22-,23-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 422.59 g/mol, XLogP of 4.77, 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)-3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11560871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).