2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine

C34H36N8 — CID 131967354

IUPAC2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine
SMILESC[C@@H]1C[C@@H](c2nc3ccc(-c4ccc5nc(-c6ccc7nc([C@@H]8C[C@@H](C)[C@@H](C)N8)[nH]c7c6)ccc5n4)cc3[nH]2)N[C@@H]1C
InChIInChI=1S/C34H36N8/c1-17-13-31(35-19(17)3)33-39-27-7-5-21(15-29(27)41-33)23-9-11-26-25(37-23)12-10-24(38-26)22-6-8-28-30(16-22)42-34(40-28)32-14-18(2)20(4)36-32/h5-12,15-20,31-32,35-36H,13-14H2,1-4H3,(H,39,41)(H,40,42)/t17-,18-,19-,20-,31+,32+/m1/s1
InChIKeyCCFBOSQHVHJINN-QKLSNEQTSA-N
MW556.72 g/mol
LogP6.83
Rot. Bonds4

About 2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine

2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine (PubChem CID 131967354) has the molecular formula C34H36N8 and a molecular weight of 556.72 g/mol. Its IUPAC name is 2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine.

Molecular Properties

Compound Name2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine
PubChem CID131967354
Molecular FormulaC34H36N8
Molecular Weight556.72 g/mol
Exact Mass556.31
IUPAC Name2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine
SMILESC[C@@H]1C[C@@H](c2nc3ccc(-c4ccc5nc(-c6ccc7nc([C@@H]8C[C@@H](C)[C@@H](C)N8)[nH]c7c6)ccc5n4)cc3[nH]2)N[C@@H]1C
InChIInChI=1S/C34H36N8/c1-17-13-31(35-19(17)3)33-39-27-7-5-21(15-29(27)41-33)23-9-11-26-25(37-23)12-10-24(38-26)22-6-8-28-30(16-22)42-34(40-28)32-14-18(2)20(4)36-32/h5-12,15-20,31-32,35-36H,13-14H2,1-4H3,(H,39,41)(H,40,42)/t17-,18-,19-,20-,31+,32+/m1/s1
InChIKeyCCFBOSQHVHJINN-QKLSNEQTSA-N
XLogP6.83
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.72
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline
CID 131967498
2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
CID 67106752
6-bromo-2-(5-methylpyrrolidin-2-yl)-1H-benzimidazole
CID 144634253
2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline
CID 147367127
6-chloro-2-(2-methylcyclopropyl)-1H-benzimidazole
CID 60648934
2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole
CID 170441730
6-pyridin-4-yl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 67062568
tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate
CID 131967591
2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
CID 67106894
6-[5-(4-chlorophenyl)-2-pyridinyl]-N-cyclobutyl-1H-benzimidazol-2-amine
CID 71022788
2-(4-methylpiperidin-2-yl)-6-(trifluoromethyl)-1H-benzimidazole
CID 114422504
[1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 135314797

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine?
The IUPAC name of 2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine (CID 131967354) is 2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine.
What is the SMILES notation for 2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine?
The canonical SMILES for 2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine is C[C@@H]1C[C@@H](c2nc3ccc(-c4ccc5nc(-c6ccc7nc([C@@H]8C[C@@H](C)[C@@H](C)N8)[nH]c7c6)ccc5n4)cc3[nH]2)N[C@@H]1C.
What is the InChIKey of 2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine?
The InChIKey is CCFBOSQHVHJINN-QKLSNEQTSA-N. The full InChI is InChI=1S/C34H36N8/c1-17-13-31(35-19(17)3)33-39-27-7-5-21(15-29(27)41-33)23-9-11-26-25(37-23)12-10-24(38-26)22-6-8-28-30(16-22)42-34(40-28)32-14-18(2)20(4)36-32/h5-12,15-20,31-32,35-36H,13-14H2,1-4H3,(H,39,41)(H,40,42)/t17-,18-,19-,20-,31+,32+/m1/s1.
What are the key properties of 2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine?
2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine has a molecular weight of 556.72 g/mol, XLogP of 6.83, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine is sourced from PubChem (CID 131967354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).