1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea

C28H37N5O7 — CID 20738047

About 1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea

1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea (PubChem CID 20738047) has the molecular formula C28H37N5O7 and a molecular weight of 555.63 g/mol. Its IUPAC name is 1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea
• PubChem CID: 20738047
• Molecular Formula: C28H37N5O7
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.27
• IUPAC Name: 1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea
• SMILES: COc1cc(CC(=O)N2CC(O)CC2C(=O)N2CCN(CC(O)O)CC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H37N5O7/c1-18-5-3-4-6-21(18)29-28(39)30-22-8-7-19(13-24(22)40-2)14-25(35)33-16-20(34)15-23(33)27(38)32-11-9-31(10-12-32)17-26(36)37/h3-8,13,20,23,26,34,36-37H,9-12,14-17H2,1-2H3,(H2,29,30,39)
• InChIKey: UZXNIZJYSVCGOZ-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 154.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea?

The IUPAC name of 1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea (CID 20738047) is 1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea.

What is the SMILES notation for 1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea?

The canonical SMILES for 1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea is COc1cc(CC(=O)N2CC(O)CC2C(=O)N2CCN(CC(O)O)CC2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea?

The InChIKey is UZXNIZJYSVCGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O7/c1-18-5-3-4-6-21(18)29-28(39)30-22-8-7-19(13-24(22)40-2)14-25(35)33-16-20(34)15-23(33)27(38)32-11-9-31(10-12-32)17-26(36)37/h3-8,13,20,23,26,34,36-37H,9-12,14-17H2,1-2H3,(H2,29,30,39).

What are the key properties of 1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea?

1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea has a molecular weight of 555.63 g/mol, XLogP of 0.61, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 20738047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).