[4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

C25H31N5O — CID 59568257

IUPAC[4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
SMILESCN1CCC[C@H]1C(=O)N1CCCN(c2cccc(-c3nc4ccccc4n3C)c2)CC1
InChIInChI=1S/C25H31N5O/c1-27-13-6-12-23(27)25(31)30-15-7-14-29(16-17-30)20-9-5-8-19(18-20)24-26-21-10-3-4-11-22(21)28(24)2/h3-5,8-11,18,23H,6-7,12-17H2,1-2H3/t23-/m0/s1
InChIKeyYDKLCAKVXNUKFX-QHCPKHFHSA-N
MW417.56 g/mol
LogP3.37
Rot. Bonds3

About [4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

[4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (PubChem CID 59568257) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is [4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
PubChem CID59568257
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name[4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
SMILESCN1CCC[C@H]1C(=O)N1CCCN(c2cccc(-c3nc4ccccc4n3C)c2)CC1
InChIInChI=1S/C25H31N5O/c1-27-13-6-12-23(27)25(31)30-15-7-14-29(16-17-30)20-9-5-8-19(18-20)24-26-21-10-3-4-11-22(21)28(24)2/h3-5,8-11,18,23H,6-7,12-17H2,1-2H3/t23-/m0/s1
InChIKeyYDKLCAKVXNUKFX-QHCPKHFHSA-N
XLogP3.37
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 59568263
2-methyl-1-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]propan-1-one
CID 59568379
[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]-piperazin-1-ylmethanone
CID 67099362
[(3S)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 66977509
[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 159462672
2-methoxy-1-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 59568242
tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 59568160
tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid
CID 161029585
[3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid
CID 159968849
1-methyl-2-(3-piperazin-1-ylphenyl)benzimidazole
CID 59568337
1-methyl-2-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]benzimidazole
CID 59568251
cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 165435392

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (CID 59568257) is [4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is CN1CCC[C@H]1C(=O)N1CCCN(c2cccc(-c3nc4ccccc4n3C)c2)CC1.
What is the InChIKey of [4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The InChIKey is YDKLCAKVXNUKFX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N5O/c1-27-13-6-12-23(27)25(31)30-15-7-14-29(16-17-30)20-9-5-8-19(18-20)24-26-21-10-3-4-11-22(21)28(24)2/h3-5,8-11,18,23H,6-7,12-17H2,1-2H3/t23-/m0/s1.
What are the key properties of [4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
[4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone has a molecular weight of 417.56 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 59568257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).