2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide

C27H31N7O — CID 129456330

IUPAC2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
SMILESCc1nc2ccc(NC(=O)CN3CCN(Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)cc2[nH]1
InChIInChI=1S/C27H31N7O/c1-20-30-25-8-7-23(14-26(25)31-20)32-27(35)19-34-12-11-33(16-21-5-3-2-4-6-21)17-22(18-34)13-24-15-28-9-10-29-24/h2-10,14-15,22H,11-13,16-19H2,1H3,(H,30,31)(H,32,35)/t22-/m1/s1
InChIKeyLMPBPBMQILDHCO-JOCHJYFZSA-N
MW469.59 g/mol
LogP3.28
Rot. Bonds7

About 2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide

2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide (PubChem CID 129456330) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
PubChem CID129456330
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
SMILESCc1nc2ccc(NC(=O)CN3CCN(Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)cc2[nH]1
InChIInChI=1S/C27H31N7O/c1-20-30-25-8-7-23(14-26(25)31-20)32-27(35)19-34-12-11-33(16-21-5-3-2-4-6-21)17-22(18-34)13-24-15-28-9-10-29-24/h2-10,14-15,22H,11-13,16-19H2,1H3,(H,30,31)(H,32,35)/t22-/m1/s1
InChIKeyLMPBPBMQILDHCO-JOCHJYFZSA-N
XLogP3.28
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 124969639
2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 124987201
[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 129454097
2-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 124939525
2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 110076390
3-chloro-N-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 43700582
3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 10292083
N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide
CID 61250337
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 16618248
2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 133066449
2-(4-ethylpiperazin-1-yl)-N-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]acetamide
CID 56673048
(2R)-4-benzyl-N-methyl-1-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl]piperazine-2-carboxamide
CID 125016570

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide?
The IUPAC name of 2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide (CID 129456330) is 2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide.
What is the SMILES notation for 2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide?
The canonical SMILES for 2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide is Cc1nc2ccc(NC(=O)CN3CCN(Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)cc2[nH]1.
What is the InChIKey of 2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide?
The InChIKey is LMPBPBMQILDHCO-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31N7O/c1-20-30-25-8-7-23(14-26(25)31-20)32-27(35)19-34-12-11-33(16-21-5-3-2-4-6-21)17-22(18-34)13-24-15-28-9-10-29-24/h2-10,14-15,22H,11-13,16-19H2,1H3,(H,30,31)(H,32,35)/t22-/m1/s1.
What are the key properties of 2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide?
2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide has a molecular weight of 469.59 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide is sourced from PubChem (CID 129456330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).