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

C26H23N5O5 — CID 53301627

IUPAC3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C26H23N5O5/c1-33-20-9-7-16(13-22(20)34-2)15-30-24(18-5-3-4-6-19(18)26(30)32)25-27-28-29-31(25)17-8-10-21-23(14-17)36-12-11-35-21/h3-10,13-14,24H,11-12,15H2,1-2H3
InChIKeyOHIKSVUMNCCODQ-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-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one

3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 53301627) 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-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID53301627
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-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C26H23N5O5/c1-33-20-9-7-16(13-22(20)34-2)15-30-24(18-5-3-4-6-19(18)26(30)32)25-27-28-29-31(25)17-8-10-21-23(14-17)36-12-11-35-21/h3-10,13-14,24H,11-12,15H2,1-2H3
InChIKeyOHIKSVUMNCCODQ-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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Related Compounds

3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dihydro-indol-1-yl)-methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 647043
3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360314
3-{(2,3-Dihydro-indol-1-yl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-6,7-dimethoxy-1H-quinolin-2-one
CID 645500
8-[(1-Benzyl-1H-tetrazol-5-yl)-(hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-methyl]-2,3-dihydro-6H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 652440
1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360398
8-[[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360781
5-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one
CID 53300737
5-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one
CID 53300771
1-(1-Benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one
CID 53300780
3-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-tetrazol-5-yl)-2-(2,5-dimethoxybenzyl)isoindolin-1-one
CID 53301622
3-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-tetrazol-5-yl)-2-(3-fluorobenzyl)isoindolin-1-one
CID 53301623
3-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-tetrazol-5-yl)-2-(furan-2-ylmethyl)isoindolin-1-one
CID 53301624

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one (CID 53301627) is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3,4-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-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is OHIKSVUMNCCODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5/c1-33-20-9-7-16(13-22(20)34-2)15-30-24(18-5-3-4-6-19(18)26(30)32)25-27-28-29-31(25)17-8-10-21-23(14-17)36-12-11-35-21/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-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one?
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3,4-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-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 53301627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).