5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine

C31H42Cl2N6 — CID 11455871

About 5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine

5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine (PubChem CID 11455871) has the molecular formula C31H42Cl2N6 and a molecular weight of 569.63 g/mol. Its IUPAC name is 5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: 5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine
• PubChem CID: 11455871
• Molecular Formula: C31H42Cl2N6
• Molecular Weight: 569.63 g/mol
• Exact Mass: 568.28
• IUPAC Name: 5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine
• SMILES: CN(C)Cc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)c4nc5cc(Cl)c(Cl)cc5[nH]4)C[C@H]2C3)c1
• InChI: InChI=1S/C31H42Cl2N6/c1-36(2)21-22-6-4-7-23(16-22)31-9-8-25(17-24(31)20-31)39(11-5-10-38-14-12-37(3)13-15-38)30-34-28-18-26(32)27(33)19-29(28)35-30/h4,6-7,16,18-19,24-25H,5,8-15,17,20-21H2,1-3H3,(H,34,35)/t24-,25+,31+/m0/s1
• InChIKey: OQUSLDHYPYOCKJ-NVDQFQLTSA-N
• XLogP: 5.89
• TPSA: 41.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?

The IUPAC name of 5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine (CID 11455871) is 5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine.

What is the SMILES notation for 5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?

The canonical SMILES for 5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine is CN(C)Cc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)c4nc5cc(Cl)c(Cl)cc5[nH]4)C[C@H]2C3)c1.

What is the InChIKey of 5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?

The InChIKey is OQUSLDHYPYOCKJ-NVDQFQLTSA-N. The full InChI is InChI=1S/C31H42Cl2N6/c1-36(2)21-22-6-4-7-23(16-22)31-9-8-25(17-24(31)20-31)39(11-5-10-38-14-12-37(3)13-15-38)30-34-28-18-26(32)27(33)19-29(28)35-30/h4,6-7,16,18-19,24-25H,5,8-15,17,20-21H2,1-3H3,(H,34,35)/t24-,25+,31+/m0/s1.

What are the key properties of 5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?

5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine has a molecular weight of 569.63 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 11455871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).