1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea

C35H40N4O — CID 11706448

About 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea

1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea (PubChem CID 11706448) has the molecular formula C35H40N4O and a molecular weight of 532.73 g/mol. Its IUPAC name is 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea
• PubChem CID: 11706448
• Molecular Formula: C35H40N4O
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.32
• IUPAC Name: 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea
• SMILES: C[C@H](NC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)C(C#N)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H40N4O/c1-25(35(24-36,27-10-4-2-5-11-27)28-12-6-3-7-13-28)37-34(40)38-29-18-16-26(17-19-29)22-23-39-32-20-21-33(39)31-15-9-8-14-30(31)32/h2-15,25-26,29,32-33H,16-23H2,1H3,(H2,37,38,40)/t25-,26?,29?,32-,33+/m0/s1
• InChIKey: JQAJMMUOPIPDFE-PFCYIYNKSA-N
• XLogP: 7.02
• TPSA: 68.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea?

The IUPAC name of 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea (CID 11706448) is 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea.

What is the SMILES notation for 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea?

The canonical SMILES for 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea is C[C@H](NC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)C(C#N)(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea?

The InChIKey is JQAJMMUOPIPDFE-PFCYIYNKSA-N. The full InChI is InChI=1S/C35H40N4O/c1-25(35(24-36,27-10-4-2-5-11-27)28-12-6-3-7-13-28)37-34(40)38-29-18-16-26(17-19-29)22-23-39-32-20-21-33(39)31-15-9-8-14-30(31)32/h2-15,25-26,29,32-33H,16-23H2,1H3,(H2,37,38,40)/t25-,26?,29?,32-,33+/m0/s1.

What are the key properties of 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea?

1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea has a molecular weight of 532.73 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea is sourced from PubChem (CID 11706448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).