3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one

C26H23N5O5 — CID 53301622

IUPAC3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(OC)c(CN2C(=O)c3ccccc3C2c2nnnn2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C26H23N5O5/c1-33-18-8-10-21(34-2)16(13-18)15-30-24(19-5-3-4-6-20(19)26(30)32)25-27-28-29-31(25)17-7-9-22-23(14-17)36-12-11-35-22/h3-10,13-14,24H,11-12,15H2,1-2H3
InChIKeyBGCZZLMWMRHTPR-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.20
Rot. Bonds6

About 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one

3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 53301622) has the molecular formula C26H23N5O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID53301622
Molecular FormulaC26H23N5O5
Molecular Weight485.50 g/mol
Exact Mass485.17
IUPAC Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(OC)c(CN2C(=O)c3ccccc3C2c2nnnn2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C26H23N5O5/c1-33-18-8-10-21(34-2)16(13-18)15-30-24(19-5-3-4-6-20(19)26(30)32)25-27-28-29-31(25)17-7-9-22-23(14-17)36-12-11-35-22/h3-10,13-14,24H,11-12,15H2,1-2H3
InChIKeyBGCZZLMWMRHTPR-UHFFFAOYSA-N
XLogP3.20
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one (CID 53301622) is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one is COc1ccc(OC)c(CN2C(=O)c3ccccc3C2c2nnnn2-c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is BGCZZLMWMRHTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5/c1-33-18-8-10-21(34-2)16(13-18)15-30-24(19-5-3-4-6-20(19)26(30)32)25-27-28-29-31(25)17-7-9-22-23(14-17)36-12-11-35-22/h3-10,13-14,24H,11-12,15H2,1-2H3.
What are the key properties of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one?
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 485.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(2,5-dimethoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 53301622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).