1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone

C27H29N5O3 — CID 154688881

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H29N5O3/c1-16-24(17(2)33)25(18-4-7-22-23(14-18)35-13-12-34-22)26(28-16)27-29-20-6-5-19(15-21(20)30-27)32-10-8-31(3)9-11-32/h4-7,14-15,28H,8-13H2,1-3H3,(H,29,30)
InChIKeyBZLJXAXDOBRSNK-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.26
Rot. Bonds4

About 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone

1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 154688881) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
PubChem CID154688881
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H29N5O3/c1-16-24(17(2)33)25(18-4-7-22-23(14-18)35-13-12-34-22)26(28-16)27-29-20-6-5-19(15-21(20)30-27)32-10-8-31(3)9-11-32/h4-7,14-15,28H,8-13H2,1-3H3,(H,29,30)
InChIKeyBZLJXAXDOBRSNK-UHFFFAOYSA-N
XLogP4.26
TPSA86.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (CID 154688881) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is BZLJXAXDOBRSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-16-24(17(2)33)25(18-4-7-22-23(14-18)35-13-12-34-22)26(28-16)27-29-20-6-5-19(15-21(20)30-27)32-10-8-31(3)9-11-32/h4-7,14-15,28H,8-13H2,1-3H3,(H,29,30).
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 471.56 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154688881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).