3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one

C26H25N5O3 — CID 53301645

IUPAC3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one
SMILESCOc1ccc(CCN2C(=O)c3ccccc3C2c2nnnn2Cc2ccccc2)cc1OC
InChIInChI=1S/C26H25N5O3/c1-33-22-13-12-18(16-23(22)34-2)14-15-30-24(20-10-6-7-11-21(20)26(30)32)25-27-28-29-31(25)17-19-8-4-3-5-9-19/h3-13,16,24H,14-15,17H2,1-2H3
InChIKeyWYRNZVXZBXTVIM-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.53
Rot. Bonds8

About 3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one

3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one (PubChem CID 53301645) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one
PubChem CID53301645
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one
SMILESCOc1ccc(CCN2C(=O)c3ccccc3C2c2nnnn2Cc2ccccc2)cc1OC
InChIInChI=1S/C26H25N5O3/c1-33-22-13-12-18(16-23(22)34-2)14-15-30-24(20-10-6-7-11-21(20)26(30)32)25-27-28-29-31(25)17-19-8-4-3-5-9-19/h3-13,16,24H,14-15,17H2,1-2H3
InChIKeyWYRNZVXZBXTVIM-UHFFFAOYSA-N
XLogP3.53
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one (CID 53301645) is 3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one is COc1ccc(CCN2C(=O)c3ccccc3C2c2nnnn2Cc2ccccc2)cc1OC.
What is the InChIKey of 3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one?
The InChIKey is WYRNZVXZBXTVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-33-22-13-12-18(16-23(22)34-2)14-15-30-24(20-10-6-7-11-21(20)26(30)32)25-27-28-29-31(25)17-19-8-4-3-5-9-19/h3-13,16,24H,14-15,17H2,1-2H3.
What are the key properties of 3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one?
3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one has a molecular weight of 455.52 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyltetrazol-5-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 53301645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).