1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea

C27H35N5O5 — CID 41234836

About 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea (PubChem CID 41234836) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
• PubChem CID: 41234836
• Molecular Formula: C27H35N5O5
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.26
• IUPAC Name: 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
• SMILES: COc1ccc(N2CCN(CCCNC(=O)N[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1
• InChI: InChI=1S/C27H35N5O5/c1-35-23-6-3-21(4-7-23)31-13-11-30(12-14-31)10-2-9-28-27(34)29-20-17-26(33)32(19-20)22-5-8-24-25(18-22)37-16-15-36-24/h3-8,18,20H,2,9-17,19H2,1H3,(H2,28,29,34)/t20-/m1/s1
• InChIKey: JJCDUSFRPPNXJX-HXUWFJFHSA-N
• XLogP: 2.08
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea?

The IUPAC name of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea (CID 41234836) is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea.

What is the SMILES notation for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea?

The canonical SMILES for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea is COc1ccc(N2CCN(CCCNC(=O)N[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1.

What is the InChIKey of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea?

The InChIKey is JJCDUSFRPPNXJX-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-35-23-6-3-21(4-7-23)31-13-11-30(12-14-31)10-2-9-28-27(34)29-20-17-26(33)32(19-20)22-5-8-24-25(18-22)37-16-15-36-24/h3-8,18,20H,2,9-17,19H2,1H3,(H2,28,29,34)/t20-/m1/s1.

What are the key properties of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea?

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea has a molecular weight of 509.61 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea is sourced from PubChem (CID 41234836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).