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

C23H31Br2ClN2O2 — CID 67090190

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

(1R,3S)-1-(aminomethyl)-3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrobromide (PubChem CID 67090190) has the molecular formula C23H31Br2ClN2O2 and a molecular weight of 562.77 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrobromide.

Molecular Properties

• Compound Name: (1R,3S)-1-(aminomethyl)-3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrobromide
• PubChem CID: 67090190
• Molecular Formula: C23H31Br2ClN2O2
• Molecular Weight: 562.77 g/mol
• Exact Mass: 560.04
• IUPAC Name: (1R,3S)-1-(aminomethyl)-3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrobromide
• SMILES: Br.Br.Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cccc(Cl)c3)CC1)O[C@H]2CN
• InChI: InChI=1S/C23H29ClN2O2.2BrH/c1-15-5-6-19-20(23(15)27)12-21(28-22(19)13-25)17-7-9-26(10-8-17)14-16-3-2-4-18(24)11-16;;/h2-6,11,17,21-22,27H,7-10,12-14,25H2,1H3;2*1H/t21-,22-;;/m0../s1
• InChIKey: PCFOTDOFNDPTQI-IXOXMDGESA-N
• XLogP: 5.36
• TPSA: 58.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.77
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrobromide (CID 67090190) is (1R,3S)-1-(aminomethyl)-3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrobromide.

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

The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrobromide is Br.Br.Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cccc(Cl)c3)CC1)O[C@H]2CN.

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

The InChIKey is PCFOTDOFNDPTQI-IXOXMDGESA-N. The full InChI is InChI=1S/C23H29ClN2O2.2BrH/c1-15-5-6-19-20(23(15)27)12-21(28-22(19)13-25)17-7-9-26(10-8-17)14-16-3-2-4-18(24)11-16;;/h2-6,11,17,21-22,27H,7-10,12-14,25H2,1H3;2*1H/t21-,22-;;/m0../s1.

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

(1R,3S)-1-(aminomethyl)-3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrobromide has a molecular weight of 562.77 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S)-1-(aminomethyl)-3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrobromide is sourced from PubChem (CID 67090190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).