4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole

C32H36N6 — CID 91558709

IUPAC4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole
SMILESCC1=CC(c2cc(C)c3nc(C4CCCN4)[nH]c3c2)=CC=C(c2ccc3nc(C4CCCN4)[nH]c3c2)CC1
InChIInChI=1S/C32H36N6/c1-19-7-8-21(23-11-12-25-28(17-23)36-31(35-25)26-5-3-13-33-26)9-10-22(15-19)24-16-20(2)30-29(18-24)37-32(38-30)27-6-4-14-34-27/h9-12,15-18,26-27,33-34H,3-8,13-14H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyBIZKTOGWWNNPGY-UHFFFAOYSA-N
MW504.68 g/mol
LogP6.80
Rot. Bonds4

About 4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole

4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole (PubChem CID 91558709) has the molecular formula C32H36N6 and a molecular weight of 504.68 g/mol. Its IUPAC name is 4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole
PubChem CID91558709
Molecular FormulaC32H36N6
Molecular Weight504.68 g/mol
Exact Mass504.30
IUPAC Name4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole
SMILESCC1=CC(c2cc(C)c3nc(C4CCCN4)[nH]c3c2)=CC=C(c2ccc3nc(C4CCCN4)[nH]c3c2)CC1
InChIInChI=1S/C32H36N6/c1-19-7-8-21(23-11-12-25-28(17-23)36-31(35-25)26-5-3-13-33-26)9-10-22(15-19)24-16-20(2)30-29(18-24)37-32(38-30)27-6-4-14-34-27/h9-12,15-18,26-27,33-34H,3-8,13-14H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyBIZKTOGWWNNPGY-UHFFFAOYSA-N
XLogP6.80
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 77279480
4-methyl-6-[4-[7-methyl-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 67107027
6-pyridin-4-yl-2-pyrrolidin-2-yl-1H-benzimidazole
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CID 175282242
6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole
CID 144601474
2-[(2S)-pyrrolidin-2-yl]-6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazole
CID 59450040
6-methoxy-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
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CID 59236993
2-pyrrolidin-2-yl-4-[4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenoxy]-1H-benzimidazole
CID 129171884
5,6-dimethyl-2-piperidin-2-yl-1H-benzimidazole
CID 62336920
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole?
The IUPAC name of 4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole (CID 91558709) is 4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole.
What is the SMILES notation for 4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole?
The canonical SMILES for 4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole is CC1=CC(c2cc(C)c3nc(C4CCCN4)[nH]c3c2)=CC=C(c2ccc3nc(C4CCCN4)[nH]c3c2)CC1.
What is the InChIKey of 4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole?
The InChIKey is BIZKTOGWWNNPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6/c1-19-7-8-21(23-11-12-25-28(17-23)36-31(35-25)26-5-3-13-33-26)9-10-22(15-19)24-16-20(2)30-29(18-24)37-32(38-30)27-6-4-14-34-27/h9-12,15-18,26-27,33-34H,3-8,13-14H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole?
4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole has a molecular weight of 504.68 g/mol, XLogP of 6.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[7-methyl-4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)cycloocta-1,3,7-trien-1-yl]-2-pyrrolidin-2-yl-1H-benzimidazole is sourced from PubChem (CID 91558709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).