1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C26H23N5O3 — CID 24632802

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C26H23N5O3/c1-17-14-24(31-20-7-3-2-6-19(20)28-25(31)18(17)15-27)29-10-12-30(13-11-29)26(32)23-16-33-21-8-4-5-9-22(21)34-23/h2-9,14,23H,10-13,16H2,1H3
InChIKeyXQBFTPRPGAOOPA-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.16
Rot. Bonds2

About 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 24632802) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID24632802
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C26H23N5O3/c1-17-14-24(31-20-7-3-2-6-19(20)28-25(31)18(17)15-27)29-10-12-30(13-11-29)26(32)23-16-33-21-8-4-5-9-22(21)34-23/h2-9,14,23H,10-13,16H2,1H3
InChIKeyXQBFTPRPGAOOPA-UHFFFAOYSA-N
XLogP3.16
TPSA83.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 24632802) is 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is XQBFTPRPGAOOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-17-14-24(31-20-7-3-2-6-19(20)28-25(31)18(17)15-27)29-10-12-30(13-11-29)26(32)23-16-33-21-8-4-5-9-22(21)34-23/h2-9,14,23H,10-13,16H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 453.50 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 24632802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).