4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile

C28H32Cl2N6 — CID 11785761

About 4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile

4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile (PubChem CID 11785761) has the molecular formula C28H32Cl2N6 and a molecular weight of 523.51 g/mol. Its IUPAC name is 4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile
• PubChem CID: 11785761
• Molecular Formula: C28H32Cl2N6
• Molecular Weight: 523.51 g/mol
• Exact Mass: 522.21
• IUPAC Name: 4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile
• SMILES: CN1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1
• InChI: InChI=1S/C28H32Cl2N6/c1-34-11-13-35(14-12-34)9-2-10-36(27-32-24-15-22(29)23(30)16-25(24)33-27)26-7-8-28(17-21(26)28)20-5-3-19(18-31)4-6-20/h3-6,15-16,21,26H,2,7-14,17H2,1H3,(H,32,33)/t21-,26-,28-/m1/s1
• InChIKey: RZAHQOKAMIJMDX-RSYZWFLXSA-N
• XLogP: 5.31
• TPSA: 62.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile?

The IUPAC name of 4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile (CID 11785761) is 4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile.

What is the SMILES notation for 4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile?

The canonical SMILES for 4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile is CN1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1.

What is the InChIKey of 4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile?

The InChIKey is RZAHQOKAMIJMDX-RSYZWFLXSA-N. The full InChI is InChI=1S/C28H32Cl2N6/c1-34-11-13-35(14-12-34)9-2-10-36(27-32-24-15-22(29)23(30)16-25(24)33-27)26-7-8-28(17-21(26)28)20-5-3-19(18-31)4-6-20/h3-6,15-16,21,26H,2,7-14,17H2,1H3,(H,32,33)/t21-,26-,28-/m1/s1.

What are the key properties of 4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile?

4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile has a molecular weight of 523.51 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile is sourced from PubChem (CID 11785761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).