3-[(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 11191656

About 3-[(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

3-[(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 11191656) has the molecular formula C28H32Cl2N6 and a molecular weight of 523.51 g/mol. Its IUPAC name is 3-[(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: 3-[(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: 11191656
• Molecular Formula: C28H32Cl2N6
• Molecular Weight: 523.51 g/mol
• Exact Mass: 522.21
• IUPAC Name: 3-[(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(c4cccc(C#N)c4)C[C@H]23)CC1
• InChI: InChI=1S/C28H32Cl2N6/c1-34-10-12-35(13-11-34)8-3-9-36(27-32-24-15-22(29)23(30)16-25(24)33-27)26-6-7-28(17-21(26)28)20-5-2-4-19(14-20)18-31/h2,4-5,14-16,21,26H,3,6-13,17H2,1H3,(H,32,33)/t21-,26-,28-/m1/s1
• InChIKey: FDFYFTBGFUDWBI-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 3-[(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 3-[(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 11191656) is 3-[(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 3-[(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 3-[(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(c4cccc(C#N)c4)C[C@H]23)CC1.

What is the InChIKey of 3-[(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 FDFYFTBGFUDWBI-RSYZWFLXSA-N. The full InChI is InChI=1S/C28H32Cl2N6/c1-34-10-12-35(13-11-34)8-3-9-36(27-32-24-15-22(29)23(30)16-25(24)33-27)26-6-7-28(17-21(26)28)20-5-2-4-19(14-20)18-31/h2,4-5,14-16,21,26H,3,6-13,17H2,1H3,(H,32,33)/t21-,26-,28-/m1/s1.

What are the key properties of 3-[(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?

3-[(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 3-[(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 11191656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).