7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole

C31H34N6 — CID 163851585

IUPAC7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole
SMILESCc1[nH]c([C@@H]2CC[C@H](C)N2)nc1-c1ccc(-c2ccc3c(ccc4[nH]c([C@@H]5CC[C@H](C)N5)nc43)c2)cc1
InChIInChI=1S/C31H34N6/c1-17-4-13-26(32-17)30-34-19(3)28(36-30)21-8-6-20(7-9-21)22-10-12-24-23(16-22)11-15-25-29(24)37-31(35-25)27-14-5-18(2)33-27/h6-12,15-18,26-27,32-33H,4-5,13-14H2,1-3H3,(H,34,36)(H,35,37)/t17-,18-,26-,27-/m0/s1
InChIKeyOUUUIVMHQFOABY-CHABCMITSA-N
MW490.66 g/mol
LogP6.71
Rot. Bonds4

About 7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole

7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole (PubChem CID 163851585) has the molecular formula C31H34N6 and a molecular weight of 490.66 g/mol. Its IUPAC name is 7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole
PubChem CID163851585
Molecular FormulaC31H34N6
Molecular Weight490.66 g/mol
Exact Mass490.28
IUPAC Name7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole
SMILESCc1[nH]c([C@@H]2CC[C@H](C)N2)nc1-c1ccc(-c2ccc3c(ccc4[nH]c([C@@H]5CC[C@H](C)N5)nc43)c2)cc1
InChIInChI=1S/C31H34N6/c1-17-4-13-26(32-17)30-34-19(3)28(36-30)21-8-6-20(7-9-21)22-10-12-24-23(16-22)11-15-25-29(24)37-31(35-25)27-14-5-18(2)33-27/h6-12,15-18,26-27,32-33H,4-5,13-14H2,1-3H3,(H,34,36)(H,35,37)/t17-,18-,26-,27-/m0/s1
InChIKeyOUUUIVMHQFOABY-CHABCMITSA-N
XLogP6.71
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The IUPAC name of 7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole (CID 163851585) is 7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole.
What is the SMILES notation for 7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The canonical SMILES for 7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole is Cc1[nH]c([C@@H]2CC[C@H](C)N2)nc1-c1ccc(-c2ccc3c(ccc4[nH]c([C@@H]5CC[C@H](C)N5)nc43)c2)cc1.
What is the InChIKey of 7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The InChIKey is OUUUIVMHQFOABY-CHABCMITSA-N. The full InChI is InChI=1S/C31H34N6/c1-17-4-13-26(32-17)30-34-19(3)28(36-30)21-8-6-20(7-9-21)22-10-12-24-23(16-22)11-15-25-29(24)37-31(35-25)27-14-5-18(2)33-27/h6-12,15-18,26-27,32-33H,4-5,13-14H2,1-3H3,(H,34,36)(H,35,37)/t17-,18-,26-,27-/m0/s1.
What are the key properties of 7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole has a molecular weight of 490.66 g/mol, XLogP of 6.71, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole is sourced from PubChem (CID 163851585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).