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

C26H32N2O2S — CID 11611847

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

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11611847) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

• Compound Name: (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
• PubChem CID: 11611847
• Molecular Formula: C26H32N2O2S
• Molecular Weight: 436.62 g/mol
• Exact Mass: 436.22
• IUPAC Name: (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
• SMILES: Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3sc4ccccc4c3C)CC1)O[C@H]2CN
• InChI: InChI=1S/C26H32N2O2S/c1-16-7-8-20-21(26(16)29)13-22(30-23(20)14-27)18-9-11-28(12-10-18)15-25-17(2)19-5-3-4-6-24(19)31-25/h3-8,18,22-23,29H,9-15,27H2,1-2H3/t22-,23-/m0/s1
• InChIKey: KGQBWQXIEOGAEW-GOTSBHOMSA-N
• XLogP: 5.08
• TPSA: 58.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?

The IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (CID 11611847) is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.

What is the SMILES notation for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?

The canonical SMILES for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3sc4ccccc4c3C)CC1)O[C@H]2CN.

What is the InChIKey of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?

The InChIKey is KGQBWQXIEOGAEW-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H32N2O2S/c1-16-7-8-20-21(26(16)29)13-22(30-23(20)14-27)18-9-11-28(12-10-18)15-25-17(2)19-5-3-4-6-24(19)31-25/h3-8,18,22-23,29H,9-15,27H2,1-2H3/t22-,23-/m0/s1.

What are the key properties of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 436.62 g/mol, XLogP of 5.08, 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-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11611847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).