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

C24H21N5O2 — CID 53301643

IUPAC3-(1-benzyltetrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2Cc2ccccc2)cc1
InChIInChI=1S/C24H21N5O2/c1-31-19-13-11-18(12-14-19)15-28-22(20-9-5-6-10-21(20)24(28)30)23-25-26-27-29(23)16-17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3
InChIKeyGVVXGTIKJWPJHV-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.48
Rot. Bonds6

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

3-(1-benzyltetrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 53301643) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-(1-benzyltetrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1-benzyltetrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID53301643
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name3-(1-benzyltetrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2Cc2ccccc2)cc1
InChIInChI=1S/C24H21N5O2/c1-31-19-13-11-18(12-14-19)15-28-22(20-9-5-6-10-21(20)24(28)30)23-25-26-27-29(23)16-17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3
InChIKeyGVVXGTIKJWPJHV-UHFFFAOYSA-N
XLogP3.48
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (CID 53301643) is 3-(1-benzyltetrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(1-benzyltetrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(1-benzyltetrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2Cc2ccccc2)cc1.
What is the InChIKey of 3-(1-benzyltetrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is GVVXGTIKJWPJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-31-19-13-11-18(12-14-19)15-28-22(20-9-5-6-10-21(20)24(28)30)23-25-26-27-29(23)16-17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3.
What are the key properties of 3-(1-benzyltetrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
3-(1-benzyltetrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 411.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyltetrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 53301643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).