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

C25H23N5O3 — CID 53301641

IUPAC3-(1-benzyltetrazol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2Cc2ccccc2)cc1OC
InChIInChI=1S/C25H23N5O3/c1-32-21-13-12-18(14-22(21)33-2)15-29-23(19-10-6-7-11-20(19)25(29)31)24-26-27-28-30(24)16-17-8-4-3-5-9-17/h3-14,23H,15-16H2,1-2H3
InChIKeyAJRZZUXPGWOPID-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.48
Rot. Bonds7

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

3-(1-benzyltetrazol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 53301641) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-(1-benzyltetrazol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1-benzyltetrazol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID53301641
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name3-(1-benzyltetrazol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2Cc2ccccc2)cc1OC
InChIInChI=1S/C25H23N5O3/c1-32-21-13-12-18(14-22(21)33-2)15-29-23(19-10-6-7-11-20(19)25(29)31)24-26-27-28-30(24)16-17-8-4-3-5-9-17/h3-14,23H,15-16H2,1-2H3
InChIKeyAJRZZUXPGWOPID-UHFFFAOYSA-N
XLogP3.48
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.48
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-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one (CID 53301641) is 3-(1-benzyltetrazol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(1-benzyltetrazol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(1-benzyltetrazol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2Cc2ccccc2)cc1OC.
What is the InChIKey of 3-(1-benzyltetrazol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is AJRZZUXPGWOPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-32-21-13-12-18(14-22(21)33-2)15-29-23(19-10-6-7-11-20(19)25(29)31)24-26-27-28-30(24)16-17-8-4-3-5-9-17/h3-14,23H,15-16H2,1-2H3.
What are the key properties of 3-(1-benzyltetrazol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one?
3-(1-benzyltetrazol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 441.49 g/mol, XLogP of 3.48, 7 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-[(3,4-dimethoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 53301641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).