3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea

C27H37ClN4O2 — CID 42724598

About 3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea

3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea (PubChem CID 42724598) has the molecular formula C27H37ClN4O2 and a molecular weight of 485.07 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea
• PubChem CID: 42724598
• Molecular Formula: C27H37ClN4O2
• Molecular Weight: 485.07 g/mol
• Exact Mass: 484.26
• IUPAC Name: 3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea
• SMILES: CC1(C)C2CC=C(CN(CCN3CCN(C(=O)C4CC4)CC3)C(=O)Nc3ccc(Cl)cc3)C1C2
• InChI: InChI=1S/C27H37ClN4O2/c1-27(2)21-6-5-20(24(27)17-21)18-32(26(34)29-23-9-7-22(28)8-10-23)16-13-30-11-14-31(15-12-30)25(33)19-3-4-19/h5,7-10,19,21,24H,3-4,6,11-18H2,1-2H3,(H,29,34)
• InChIKey: QTQZANMXFBNCPI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.07
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea?

The IUPAC name of 3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea (CID 42724598) is 3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea.

What is the SMILES notation for 3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea?

The canonical SMILES for 3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea is CC1(C)C2CC=C(CN(CCN3CCN(C(=O)C4CC4)CC3)C(=O)Nc3ccc(Cl)cc3)C1C2.

What is the InChIKey of 3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea?

The InChIKey is QTQZANMXFBNCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O2/c1-27(2)21-6-5-20(24(27)17-21)18-32(26(34)29-23-9-7-22(28)8-10-23)16-13-30-11-14-31(15-12-30)25(33)19-3-4-19/h5,7-10,19,21,24H,3-4,6,11-18H2,1-2H3,(H,29,34).

What are the key properties of 3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea?

3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea has a molecular weight of 485.07 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea is sourced from PubChem (CID 42724598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).