1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride

C25H36Cl2N4O6 — CID 146118812

About 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride

1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride (PubChem CID 146118812) has the molecular formula C25H36Cl2N4O6 and a molecular weight of 559.49 g/mol. Its IUPAC name is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride.

Molecular Properties

• Compound Name: 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride
• PubChem CID: 146118812
• Molecular Formula: C25H36Cl2N4O6
• Molecular Weight: 559.49 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride
• SMILES: COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccc3OC)CC2)c1.Cl.Cl
• InChI: InChI=1S/C25H34N4O6.2ClH/c1-33-18-7-5-6-17(14-18)27-25(32)26-15-21-23(24(31)22(16-30)35-21)29-12-10-28(11-13-29)19-8-3-4-9-20(19)34-2;;/h3-9,14,21-24,30-31H,10-13,15-16H2,1-2H3,(H2,26,27,32);2*1H/t21-,22+,23+,24-;;/m1../s1
• InChIKey: MYDKCKZZXZKAHY-UPNYREFWSA-N
• XLogP: 1.98
• TPSA: 115.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride?

The IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride (CID 146118812) is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride.

What is the SMILES notation for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride?

The canonical SMILES for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride is COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccc3OC)CC2)c1.Cl.Cl.

What is the InChIKey of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride?

The InChIKey is MYDKCKZZXZKAHY-UPNYREFWSA-N. The full InChI is InChI=1S/C25H34N4O6.2ClH/c1-33-18-7-5-6-17(14-18)27-25(32)26-15-21-23(24(31)22(16-30)35-21)29-12-10-28(11-13-29)19-8-3-4-9-20(19)34-2;;/h3-9,14,21-24,30-31H,10-13,15-16H2,1-2H3,(H2,26,27,32);2*1H/t21-,22+,23+,24-;;/m1../s1.

What are the key properties of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride?

1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride has a molecular weight of 559.49 g/mol, XLogP of 1.98, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride is sourced from PubChem (CID 146118812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).