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

C30H32N6 — CID 77279480

IUPAC4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole
SMILESCc1cc(-c2ccc(-c3cc(C)c4nc(C5CCCN5)[nH]c4c3)cc2)cc2[nH]c(C3CCCN3)nc12
InChIInChI=1S/C30H32N6/c1-17-13-21(15-25-27(17)35-29(33-25)23-5-3-11-31-23)19-7-9-20(10-8-19)22-14-18(2)28-26(16-22)34-30(36-28)24-6-4-12-32-24/h7-10,13-16,23-24,31-32H,3-6,11-12H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyYCGAGBGRUDNLBG-UHFFFAOYSA-N
MW476.63 g/mol
LogP6.24
Rot. Bonds4

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

4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole (PubChem CID 77279480) has the molecular formula C30H32N6 and a molecular weight of 476.63 g/mol. Its IUPAC name is 4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole
PubChem CID77279480
Molecular FormulaC30H32N6
Molecular Weight476.63 g/mol
Exact Mass476.27
IUPAC Name4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole
SMILESCc1cc(-c2ccc(-c3cc(C)c4nc(C5CCCN5)[nH]c4c3)cc2)cc2[nH]c(C3CCCN3)nc12
InChIInChI=1S/C30H32N6/c1-17-13-21(15-25-27(17)35-29(33-25)23-5-3-11-31-23)19-7-9-20(10-8-19)22-14-18(2)28-26(16-22)34-30(36-28)24-6-4-12-32-24/h7-10,13-16,23-24,31-32H,3-6,11-12H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyYCGAGBGRUDNLBG-UHFFFAOYSA-N
XLogP6.24
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
2-(azocan-2-yl)-4-methyl-1H-benzimidazole
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4,5-dimethyl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 25219064
7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
CID 67477656
6-pyridin-4-yl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 67062568
4,6-difluoro-2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole
CID 94919995
5,6-dimethyl-2-piperidin-2-yl-1H-benzimidazole
CID 62336920
5-fluoro-6-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 83857633
4-tert-butyl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 84631003
2-[(2S)-pyrrolidin-2-yl]-6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazole
CID 59450040
2-pyrrolidin-2-yl-4-[4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenoxy]-1H-benzimidazole
CID 129171884

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole?
The IUPAC name of 4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole (CID 77279480) is 4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole.
What is the SMILES notation for 4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole?
The canonical SMILES for 4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole is Cc1cc(-c2ccc(-c3cc(C)c4nc(C5CCCN5)[nH]c4c3)cc2)cc2[nH]c(C3CCCN3)nc12.
What is the InChIKey of 4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole?
The InChIKey is YCGAGBGRUDNLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6/c1-17-13-21(15-25-27(17)35-29(33-25)23-5-3-11-31-23)19-7-9-20(10-8-19)22-14-18(2)28-26(16-22)34-30(36-28)24-6-4-12-32-24/h7-10,13-16,23-24,31-32H,3-6,11-12H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole?
4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole has a molecular weight of 476.63 g/mol, XLogP of 6.24, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole is sourced from PubChem (CID 77279480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).