1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea

C30H41N5O3 — CID 75131587

About 1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea

1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea (PubChem CID 75131587) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea
• PubChem CID: 75131587
• Molecular Formula: C30H41N5O3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.32
• IUPAC Name: 1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea
• SMILES: COc1cccc(NC(=O)NCC2C=C(C)C(CC(=O)N3CCN(c4ccccn4)CC3)CC2C(C)C)c1
• InChI: InChI=1S/C30H41N5O3/c1-21(2)27-17-23(18-29(36)35-14-12-34(13-15-35)28-10-5-6-11-31-28)22(3)16-24(27)20-32-30(37)33-25-8-7-9-26(19-25)38-4/h5-11,16,19,21,23-24,27H,12-15,17-18,20H2,1-4H3,(H2,32,33,37)
• InChIKey: IWBALQAVASMYOI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea?

The IUPAC name of 1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea (CID 75131587) is 1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea.

What is the SMILES notation for 1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea?

The canonical SMILES for 1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea is COc1cccc(NC(=O)NCC2C=C(C)C(CC(=O)N3CCN(c4ccccn4)CC3)CC2C(C)C)c1.

What is the InChIKey of 1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea?

The InChIKey is IWBALQAVASMYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-21(2)27-17-23(18-29(36)35-14-12-34(13-15-35)28-10-5-6-11-31-28)22(3)16-24(27)20-32-30(37)33-25-8-7-9-26(19-25)38-4/h5-11,16,19,21,23-24,27H,12-15,17-18,20H2,1-4H3,(H2,32,33,37).

What are the key properties of 1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea?

1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea has a molecular weight of 519.69 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea is sourced from PubChem (CID 75131587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).