1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride

C25H44Cl2N2O5 — CID 66992249

About 1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride

1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride (PubChem CID 66992249) has the molecular formula C25H44Cl2N2O5 and a molecular weight of 523.54 g/mol. Its IUPAC name is 1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride
• PubChem CID: 66992249
• Molecular Formula: C25H44Cl2N2O5
• Molecular Weight: 523.54 g/mol
• Exact Mass: 522.26
• IUPAC Name: 1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride
• SMILES: COc1cc(CCO[C@@H]2CCCC[C@H]2N2CCC(O)C2)ccc1OCC(O)CNC(C)C.Cl.Cl
• InChI: InChI=1S/C25H42N2O5.2ClH/c1-18(2)26-15-21(29)17-32-24-9-8-19(14-25(24)30-3)11-13-31-23-7-5-4-6-22(23)27-12-10-20(28)16-27;;/h8-9,14,18,20-23,26,28-29H,4-7,10-13,15-17H2,1-3H3;2*1H/t20?,21?,22-,23-;;/m1../s1
• InChIKey: GHIVQGOFJLILAL-KTIXRXGVSA-N
• XLogP: 3.21
• TPSA: 83.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride?

The IUPAC name of 1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride (CID 66992249) is 1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride.

What is the SMILES notation for 1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride?

The canonical SMILES for 1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride is COc1cc(CCO[C@@H]2CCCC[C@H]2N2CCC(O)C2)ccc1OCC(O)CNC(C)C.Cl.Cl.

What is the InChIKey of 1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride?

The InChIKey is GHIVQGOFJLILAL-KTIXRXGVSA-N. The full InChI is InChI=1S/C25H42N2O5.2ClH/c1-18(2)26-15-21(29)17-32-24-9-8-19(14-25(24)30-3)11-13-31-23-7-5-4-6-22(23)27-12-10-20(28)16-27;;/h8-9,14,18,20-23,26,28-29H,4-7,10-13,15-17H2,1-3H3;2*1H/t20?,21?,22-,23-;;/m1../s1.

What are the key properties of 1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride?

1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride has a molecular weight of 523.54 g/mol, XLogP of 3.21, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride is sourced from PubChem (CID 66992249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).