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

C20H21N5O2 — CID 53301653

IUPAC2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2C(C)C)cc1
InChIInChI=1S/C20H21N5O2/c1-13(2)25-19(21-22-23-25)18-16-6-4-5-7-17(16)20(26)24(18)12-14-8-10-15(27-3)11-9-14/h4-11,13,18H,12H2,1-3H3
InChIKeyHNRMRQWGISJSMN-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.01
Rot. Bonds5

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

2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one (PubChem CID 53301653) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
PubChem CID53301653
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2C(C)C)cc1
InChIInChI=1S/C20H21N5O2/c1-13(2)25-19(21-22-23-25)18-16-6-4-5-7-17(16)20(26)24(18)12-14-8-10-15(27-3)11-9-14/h4-11,13,18H,12H2,1-3H3
InChIKeyHNRMRQWGISJSMN-UHFFFAOYSA-N
XLogP3.01
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one (CID 53301653) is 2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2C(C)C)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The InChIKey is HNRMRQWGISJSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13(2)25-19(21-22-23-25)18-16-6-4-5-7-17(16)20(26)24(18)12-14-8-10-15(27-3)11-9-14/h4-11,13,18H,12H2,1-3H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one has a molecular weight of 363.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 53301653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).