3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea

C30H37N5O — CID 52949955

About 3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea

3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea (PubChem CID 52949955) has the molecular formula C30H37N5O and a molecular weight of 483.66 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea.

Molecular Properties

• Compound Name: 3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea
• PubChem CID: 52949955
• Molecular Formula: C30H37N5O
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.30
• IUPAC Name: 3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea
• SMILES: CC(C)N(CCN(C(=O)Nc1cccc(C#N)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
• InChI: InChI=1S/C30H37N5O/c1-21(2)34(22(3)4)13-14-35(29(36)33-27-10-6-8-24(16-27)20-32)28-11-12-30(18-26(30)17-28)25-9-5-7-23(15-25)19-31/h5-10,15-16,21-22,26,28H,11-14,17-18H2,1-4H3,(H,33,36)/t26?,28?,30-/m1/s1
• InChIKey: DYTCESYXROQVGF-IEZXHERLSA-N
• XLogP: 5.89
• TPSA: 83.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea?

The IUPAC name of 3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea (CID 52949955) is 3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea.

What is the SMILES notation for 3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea?

The canonical SMILES for 3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea is CC(C)N(CCN(C(=O)Nc1cccc(C#N)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C.

What is the InChIKey of 3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea?

The InChIKey is DYTCESYXROQVGF-IEZXHERLSA-N. The full InChI is InChI=1S/C30H37N5O/c1-21(2)34(22(3)4)13-14-35(29(36)33-27-10-6-8-24(16-27)20-32)28-11-12-30(18-26(30)17-28)25-9-5-7-23(15-25)19-31/h5-10,15-16,21-22,26,28H,11-14,17-18H2,1-4H3,(H,33,36)/t26?,28?,30-/m1/s1.

What are the key properties of 3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea?

3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea has a molecular weight of 483.66 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea is sourced from PubChem (CID 52949955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).