3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

C21H31N5O2 — CID 72937446

IUPAC3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCN1CCN(C[C@@H]2CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@@H]2CO)CC1
InChIInChI=1S/C21H31N5O2/c1-24-8-10-25(11-9-24)12-16-13-26(14-17(16)15-27)21(28)7-6-20-22-18-4-2-3-5-19(18)23-20/h2-5,16-17,27H,6-15H2,1H3,(H,22,23)/t16-,17-/m1/s1
InChIKeyLMQRJBUUJFLKSG-IAGOWNOFSA-N
MW385.51 g/mol
LogP0.81
Rot. Bonds6

About 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 72937446) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID72937446
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCN1CCN(C[C@@H]2CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@@H]2CO)CC1
InChIInChI=1S/C21H31N5O2/c1-24-8-10-25(11-9-24)12-16-13-26(14-17(16)15-27)21(28)7-6-20-22-18-4-2-3-5-19(18)23-20/h2-5,16-17,27H,6-15H2,1H3,(H,22,23)/t16-,17-/m1/s1
InChIKeyLMQRJBUUJFLKSG-IAGOWNOFSA-N
XLogP0.81
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 72939929
3-(1H-benzimidazol-2-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 154735503
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 156606885
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 72864038
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
CID 135108100
3-(6-hydroxy-1H-benzimidazol-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 141321020
1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidine-3-sulfonamide
CID 154738785
3-(1H-benzimidazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 17492856
(3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 156605772
3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 55849763

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one (CID 72937446) is 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one is CN1CCN(C[C@@H]2CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@@H]2CO)CC1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is LMQRJBUUJFLKSG-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-24-8-10-25(11-9-24)12-16-13-26(14-17(16)15-27)21(28)7-6-20-22-18-4-2-3-5-19(18)23-20/h2-5,16-17,27H,6-15H2,1H3,(H,22,23)/t16-,17-/m1/s1.
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 385.51 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 72937446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).