3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione

C25H29N5O4 — CID 130182079

IUPAC3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)C2C1NNN2CCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C25H29N5O4/c31-24-18-4-1-2-5-19(18)25(32)23-22(24)26-27-30(23)9-3-8-28-10-12-29(13-11-28)17-6-7-20-21(16-17)34-15-14-33-20/h1-2,4-7,16,22-23,26-27H,3,8-15H2
InChIKeyITFUXUYBKPBFNX-UHFFFAOYSA-N
MW463.54 g/mol
LogP1.11
Rot. Bonds5

About 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione

3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione (PubChem CID 130182079) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione.

Molecular Properties

Compound Name3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione
PubChem CID130182079
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)C2C1NNN2CCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C25H29N5O4/c31-24-18-4-1-2-5-19(18)25(32)23-22(24)26-27-30(23)9-3-8-28-10-12-29(13-11-28)17-6-7-20-21(16-17)34-15-14-33-20/h1-2,4-7,16,22-23,26-27H,3,8-15H2
InChIKeyITFUXUYBKPBFNX-UHFFFAOYSA-N
XLogP1.11
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione?
The IUPAC name of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione (CID 130182079) is 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione.
What is the SMILES notation for 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione?
The canonical SMILES for 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione is O=C1c2ccccc2C(=O)C2C1NNN2CCCN1CCN(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione?
The InChIKey is ITFUXUYBKPBFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c31-24-18-4-1-2-5-19(18)25(32)23-22(24)26-27-30(23)9-3-8-28-10-12-29(13-11-28)17-6-7-20-21(16-17)34-15-14-33-20/h1-2,4-7,16,22-23,26-27H,3,8-15H2.
What are the key properties of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione?
3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione has a molecular weight of 463.54 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione is sourced from PubChem (CID 130182079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).