(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone

C23H27N7O3 — CID 177374239

IUPAC(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone
SMILESCC(C)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3c2OCCO3)CC1
InChIInChI=1S/C23H27N7O3/c1-15(2)28-9-11-29(12-10-28)18-7-6-16(19-20(18)33-14-13-32-19)22(31)30-23(24)26-21(27-30)17-5-3-4-8-25-17/h3-8,15H,9-14H2,1-2H3,(H2,24,26,27)
InChIKeyXVAWMHXVTPZRSI-UHFFFAOYSA-N
MW449.52 g/mol
LogP1.91
Rot. Bonds4

About (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone

(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone (PubChem CID 177374239) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone.

Molecular Properties

Compound Name(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone
PubChem CID177374239
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone
SMILESCC(C)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3c2OCCO3)CC1
InChIInChI=1S/C23H27N7O3/c1-15(2)28-9-11-29(12-10-28)18-7-6-16(19-20(18)33-14-13-32-19)22(31)30-23(24)26-21(27-30)17-5-3-4-8-25-17/h3-8,15H,9-14H2,1-2H3,(H2,24,26,27)
InChIKeyXVAWMHXVTPZRSI-UHFFFAOYSA-N
XLogP1.91
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone?
The IUPAC name of (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone (CID 177374239) is (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone.
What is the SMILES notation for (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone?
The canonical SMILES for (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone is CC(C)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3c2OCCO3)CC1.
What is the InChIKey of (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone?
The InChIKey is XVAWMHXVTPZRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-15(2)28-9-11-29(12-10-28)18-7-6-16(19-20(18)33-14-13-32-19)22(31)30-23(24)26-21(27-30)17-5-3-4-8-25-17/h3-8,15H,9-14H2,1-2H3,(H2,24,26,27).
What are the key properties of (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone?
(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone has a molecular weight of 449.52 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone is sourced from PubChem (CID 177374239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).