2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline

C27H28N8 — CID 147367127

IUPAC2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline
SMILESC[C@@H]1CC[C@@H](c2nc3ccc(-c4cnc5cc(-c6cnc([C@@H]7CCCN7)[nH]6)ccc5n4)cc3[nH]2)N1
InChIInChI=1S/C27H28N8/c1-15-4-7-21(31-15)27-33-19-9-6-17(12-23(19)34-27)24-13-29-22-11-16(5-8-18(22)32-24)25-14-30-26(35-25)20-3-2-10-28-20/h5-6,8-9,11-15,20-21,28,31H,2-4,7,10H2,1H3,(H,30,35)(H,33,34)/t15-,20+,21+/m1/s1
InChIKeyDIJVQJSQTQMTLE-NQERJWCQSA-N
MW464.58 g/mol
LogP4.80
Rot. Bonds4

About 2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline

2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline (PubChem CID 147367127) has the molecular formula C27H28N8 and a molecular weight of 464.58 g/mol. Its IUPAC name is 2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline.

Molecular Properties

Compound Name2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline
PubChem CID147367127
Molecular FormulaC27H28N8
Molecular Weight464.58 g/mol
Exact Mass464.24
IUPAC Name2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline
SMILESC[C@@H]1CC[C@@H](c2nc3ccc(-c4cnc5cc(-c6cnc([C@@H]7CCCN7)[nH]6)ccc5n4)cc3[nH]2)N1
InChIInChI=1S/C27H28N8/c1-15-4-7-21(31-15)27-33-19-9-6-17(12-23(19)34-27)24-13-29-22-11-16(5-8-18(22)32-24)25-14-30-26(35-25)20-3-2-10-28-20/h5-6,8-9,11-15,20-21,28,31H,2-4,7,10H2,1H3,(H,30,35)(H,33,34)/t15-,20+,21+/m1/s1
InChIKeyDIJVQJSQTQMTLE-NQERJWCQSA-N
XLogP4.80
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline with MolForge

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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)-pyrrolidin-2-yl]-6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazole
CID 59450040
2-[(2S)-pyrrolidin-2-yl]-6-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazole
CID 66982264
3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline
CID 57462084
2-[(2S,5S)-5-methylpyrrolidin-2-yl]-5-naphthalen-2-yl-1H-imidazole
CID 141299520
6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1,3-benzoxazole
CID 116877525
6-bromo-2-(5-methylpyrrolidin-2-yl)-1H-benzimidazole
CID 144634253
6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]quinazoline;hydrochloride
CID 57462088
6-pyridin-4-yl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 67062568
3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one
CID 90385690
4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one
CID 90137531
4-ethoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinazoline;hydrochloride
CID 57462081

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline?
The IUPAC name of 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) is 2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline.
What is the SMILES notation for 2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline?
The canonical SMILES for 2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline is C[C@@H]1CC[C@@H](c2nc3ccc(-c4cnc5cc(-c6cnc([C@@H]7CCCN7)[nH]6)ccc5n4)cc3[nH]2)N1.
What is the InChIKey of 2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline?
The InChIKey is DIJVQJSQTQMTLE-NQERJWCQSA-N. The full InChI is InChI=1S/C27H28N8/c1-15-4-7-21(31-15)27-33-19-9-6-17(12-23(19)34-27)24-13-29-22-11-16(5-8-18(22)32-24)25-14-30-26(35-25)20-3-2-10-28-20/h5-6,8-9,11-15,20-21,28,31H,2-4,7,10H2,1H3,(H,30,35)(H,33,34)/t15-,20+,21+/m1/s1.
What are the key properties of 2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline?
2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline has a molecular weight of 464.58 g/mol, XLogP of 4.80, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline is sourced from PubChem (CID 147367127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).