6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole

C31H36N8 — CID 44531047

IUPAC6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole
SMILESc1cc2nc(CCCc3nc4ccc(C5=N[C@H]6CCCC[C@H]6N5)cc4[nH]3)[nH]c2cc1C1=N[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C31H36N8/c1-2-7-21-20(6-1)36-30(37-21)18-12-14-24-26(16-18)34-28(32-24)10-5-11-29-33-25-15-13-19(17-27(25)35-29)31-38-22-8-3-4-9-23(22)39-31/h12-17,20-23H,1-11H2,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/t20-,21+,22-,23+
InChIKeyJKRDIYUZAXBYAI-MESAYYPLSA-N
MW520.69 g/mol
LogP4.94
Rot. Bonds6

About 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole

6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole (PubChem CID 44531047) has the molecular formula C31H36N8 and a molecular weight of 520.69 g/mol. Its IUPAC name is 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole
PubChem CID44531047
Molecular FormulaC31H36N8
Molecular Weight520.69 g/mol
Exact Mass520.31
IUPAC Name6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole
SMILESc1cc2nc(CCCc3nc4ccc(C5=N[C@H]6CCCC[C@H]6N5)cc4[nH]3)[nH]c2cc1C1=N[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C31H36N8/c1-2-7-21-20(6-1)36-30(37-21)18-12-14-24-26(16-18)34-28(32-24)10-5-11-29-33-25-15-13-19(17-27(25)35-29)31-38-22-8-3-4-9-23(22)39-31/h12-17,20-23H,1-11H2,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/t20-,21+,22-,23+
InChIKeyJKRDIYUZAXBYAI-MESAYYPLSA-N
XLogP4.94
TPSA106.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.69
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole?
The IUPAC name of 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole (CID 44531047) is 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole.
What is the SMILES notation for 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole?
The canonical SMILES for 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole is c1cc2nc(CCCc3nc4ccc(C5=N[C@H]6CCCC[C@H]6N5)cc4[nH]3)[nH]c2cc1C1=N[C@@H]2CCCC[C@@H]2N1.
What is the InChIKey of 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole?
The InChIKey is JKRDIYUZAXBYAI-MESAYYPLSA-N. The full InChI is InChI=1S/C31H36N8/c1-2-7-21-20(6-1)36-30(37-21)18-12-14-24-26(16-18)34-28(32-24)10-5-11-29-33-25-15-13-19(17-27(25)35-29)31-38-22-8-3-4-9-23(22)39-31/h12-17,20-23H,1-11H2,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/t20-,21+,22-,23+.
What are the key properties of 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole?
6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole has a molecular weight of 520.69 g/mol, XLogP of 4.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[3-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]-1H-benzimidazole is sourced from PubChem (CID 44531047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).