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

C29H32N8 — CID 135480771

IUPAC6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole
SMILESc1cc2nc(Cc3nc4ccc(C5=N[C@@H]6CCCC[C@@H]6N5)cc4[nH]3)[nH]c2cc1C1=N[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C29H32N8/c1-2-6-19-18(5-1)34-28(35-19)16-9-11-22-24(13-16)32-26(30-22)15-27-31-23-12-10-17(14-25(23)33-27)29-36-20-7-3-4-8-21(20)37-29/h9-14,18-21H,1-8,15H2,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/t18-,19+,20-,21+
InChIKeyKPERAVUYJCGIDC-FXELSEDVSA-N
MW492.63 g/mol
LogP4.35
Rot. Bonds4

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

6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole (PubChem CID 135480771) has the molecular formula C29H32N8 and a molecular weight of 492.63 g/mol. Its IUPAC name is 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole
PubChem CID135480771
Molecular FormulaC29H32N8
Molecular Weight492.63 g/mol
Exact Mass492.27
IUPAC Name6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole
SMILESc1cc2nc(Cc3nc4ccc(C5=N[C@@H]6CCCC[C@@H]6N5)cc4[nH]3)[nH]c2cc1C1=N[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C29H32N8/c1-2-6-19-18(5-1)34-28(35-19)16-9-11-22-24(13-16)32-26(30-22)15-27-31-23-12-10-17(14-25(23)33-27)29-36-20-7-3-4-8-21(20)37-29/h9-14,18-21H,1-8,15H2,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/t18-,19+,20-,21+
InChIKeyKPERAVUYJCGIDC-FXELSEDVSA-N
XLogP4.35
TPSA106.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

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2-(cyclohexylmethyl)-6-cyclopropyloxy-1H-benzimidazole
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CID 10082509
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CID 81456132
2-(2,2-dimethylpropyl)-6-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole?
The IUPAC name of 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole (CID 135480771) is 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole is c1cc2nc(Cc3nc4ccc(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-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole?
The InChIKey is KPERAVUYJCGIDC-FXELSEDVSA-N. The full InChI is InChI=1S/C29H32N8/c1-2-6-19-18(5-1)34-28(35-19)16-9-11-22-24(13-16)32-26(30-22)15-27-31-23-12-10-17(14-25(23)33-27)29-36-20-7-3-4-8-21(20)37-29/h9-14,18-21H,1-8,15H2,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/t18-,19+,20-,21+.
What are the key properties of 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole?
6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole has a molecular weight of 492.63 g/mol, XLogP of 4.35, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 135480771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).