1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea

C28H34N4O3 — CID 75970105

About 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea

1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea (PubChem CID 75970105) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea
• PubChem CID: 75970105
• Molecular Formula: C28H34N4O3
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.26
• IUPAC Name: 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea
• SMILES: COc1cccc(NC(=O)N(CCN2CCC(O)C2)C2CCC3(c4cccc(C#N)c4)CC3C2)c1
• InChI: InChI=1S/C28H34N4O3/c1-35-26-7-3-6-23(16-26)30-27(34)32(13-12-31-11-9-25(33)19-31)24-8-10-28(17-22(28)15-24)21-5-2-4-20(14-21)18-29/h2-7,14,16,22,24-25,33H,8-13,15,17,19H2,1H3,(H,30,34)
• InChIKey: KKSUGOFUOUUNLT-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 88.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea?

The IUPAC name of 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea (CID 75970105) is 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea.

What is the SMILES notation for 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea?

The canonical SMILES for 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)N(CCN2CCC(O)C2)C2CCC3(c4cccc(C#N)c4)CC3C2)c1.

What is the InChIKey of 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea?

The InChIKey is KKSUGOFUOUUNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-35-26-7-3-6-23(16-26)30-27(34)32(13-12-31-11-9-25(33)19-31)24-8-10-28(17-22(28)15-24)21-5-2-4-20(14-21)18-29/h2-7,14,16,22,24-25,33H,8-13,15,17,19H2,1H3,(H,30,34).

What are the key properties of 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea?

1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea has a molecular weight of 474.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 75970105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).