2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one

C22H18N6O — CID 155911801

IUPAC2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one
SMILESCc1nccc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C22H18N6O/c1-13-20(21-24-26-27-25-21)18(9-10-23-13)15-5-3-14(4-6-15)16-7-8-19-17(11-16)12-28(2)22(19)29/h3-11H,12H2,1-2H3,(H,24,25,26,27)
InChIKeyXEGBUARDCQYXFE-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.49
Rot. Bonds3

About 2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one

2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one (PubChem CID 155911801) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one
PubChem CID155911801
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one
SMILESCc1nccc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C22H18N6O/c1-13-20(21-24-26-27-25-21)18(9-10-23-13)15-5-3-14(4-6-15)16-7-8-19-17(11-16)12-28(2)22(19)29/h3-11H,12H2,1-2H3,(H,24,25,26,27)
InChIKeyXEGBUARDCQYXFE-UHFFFAOYSA-N
XLogP3.49
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one (CID 155911801) is 2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one is Cc1nccc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one?
The InChIKey is XEGBUARDCQYXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c1-13-20(21-24-26-27-25-21)18(9-10-23-13)15-5-3-14(4-6-15)16-7-8-19-17(11-16)12-28(2)22(19)29/h3-11H,12H2,1-2H3,(H,24,25,26,27).
What are the key properties of 2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one?
2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one has a molecular weight of 382.43 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 155911801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).