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

C31H33IN6 — CID 89410638

IUPAC7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole
SMILESCC1CC[C@@H](c2nc3c(ccc4cc(-c5ccc(-c6nc([C@@H]7CC[C@H](C)N7)[nH]c6CI)cc5)ccc43)[nH]2)N1
InChIInChI=1S/C31H33IN6/c1-17-3-12-25(33-17)30-35-24-14-10-22-15-21(9-11-23(22)29(24)38-30)19-5-7-20(8-6-19)28-27(16-32)36-31(37-28)26-13-4-18(2)34-26/h5-11,14-15,17-18,25-26,33-34H,3-4,12-13,16H2,1-2H3,(H,35,38)(H,36,37)/t17?,18-,25-,26-/m0/s1
InChIKeyUPAMYKWFXPSORM-DKOPYPTMSA-N
MW616.55 g/mol
LogP7.33
Rot. Bonds5

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

7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole (PubChem CID 89410638) has the molecular formula C31H33IN6 and a molecular weight of 616.55 g/mol. Its IUPAC name is 7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole
PubChem CID89410638
Molecular FormulaC31H33IN6
Molecular Weight616.55 g/mol
Exact Mass616.18
IUPAC Name7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole
SMILESCC1CC[C@@H](c2nc3c(ccc4cc(-c5ccc(-c6nc([C@@H]7CC[C@H](C)N7)[nH]c6CI)cc5)ccc43)[nH]2)N1
InChIInChI=1S/C31H33IN6/c1-17-3-12-25(33-17)30-35-24-14-10-22-15-21(9-11-23(22)29(24)38-30)19-5-7-20(8-6-19)28-27(16-32)36-31(37-28)26-13-4-18(2)34-26/h5-11,14-15,17-18,25-26,33-34H,3-4,12-13,16H2,1-2H3,(H,35,38)(H,36,37)/t17?,18-,25-,26-/m0/s1
InChIKeyUPAMYKWFXPSORM-DKOPYPTMSA-N
XLogP7.33
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.55
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The IUPAC name of 7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole (CID 89410638) is 7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole.
What is the SMILES notation for 7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The canonical SMILES for 7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole is CC1CC[C@@H](c2nc3c(ccc4cc(-c5ccc(-c6nc([C@@H]7CC[C@H](C)N7)[nH]c6CI)cc5)ccc43)[nH]2)N1.
What is the InChIKey of 7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The InChIKey is UPAMYKWFXPSORM-DKOPYPTMSA-N. The full InChI is InChI=1S/C31H33IN6/c1-17-3-12-25(33-17)30-35-24-14-10-22-15-21(9-11-23(22)29(24)38-30)19-5-7-20(8-6-19)28-27(16-32)36-31(37-28)26-13-4-18(2)34-26/h5-11,14-15,17-18,25-26,33-34H,3-4,12-13,16H2,1-2H3,(H,35,38)(H,36,37)/t17?,18-,25-,26-/m0/s1.
What are the key properties of 7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole has a molecular weight of 616.55 g/mol, XLogP of 7.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole is sourced from PubChem (CID 89410638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).