2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid

C20H18N6O4 — CID 176902231

IUPAC2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid
SMILESCn1nnc(-c2cccc(NC(=O)CCN3Cc4ccc(C(=O)O)cc4C3=O)c2)n1
InChIInChI=1S/C20H18N6O4/c1-25-23-18(22-24-25)12-3-2-4-15(9-12)21-17(27)7-8-26-11-14-6-5-13(20(29)30)10-16(14)19(26)28/h2-6,9-10H,7-8,11H2,1H3,(H,21,27)(H,29,30)
InChIKeyAFRVHOQSVAIFPX-UHFFFAOYSA-N
MW406.40 g/mol
LogP1.56
Rot. Bonds6

About 2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid

2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid (PubChem CID 176902231) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid
PubChem CID176902231
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid
SMILESCn1nnc(-c2cccc(NC(=O)CCN3Cc4ccc(C(=O)O)cc4C3=O)c2)n1
InChIInChI=1S/C20H18N6O4/c1-25-23-18(22-24-25)12-3-2-4-15(9-12)21-17(27)7-8-26-11-14-6-5-13(20(29)30)10-16(14)19(26)28/h2-6,9-10H,7-8,11H2,1H3,(H,21,27)(H,29,30)
InChIKeyAFRVHOQSVAIFPX-UHFFFAOYSA-N
XLogP1.56
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate
CID 170959558
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CID 71706017
methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561043
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 155946246
3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid
CID 131866548
4-methoxy-N-[3-(2-methyltetrazol-5-yl)phenyl]piperidine-1-carboxamide
CID 118764405
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 67881714
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
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2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid
CID 168524333
3-[3-(azepan-1-yl)propanoylamino]benzoic acid
CID 53215946
4-(4-fluorophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-4-oxobutanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid?
The IUPAC name of 2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid (CID 176902231) is 2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid is Cn1nnc(-c2cccc(NC(=O)CCN3Cc4ccc(C(=O)O)cc4C3=O)c2)n1.
What is the InChIKey of 2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid?
The InChIKey is AFRVHOQSVAIFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4/c1-25-23-18(22-24-25)12-3-2-4-15(9-12)21-17(27)7-8-26-11-14-6-5-13(20(29)30)10-16(14)19(26)28/h2-6,9-10H,7-8,11H2,1H3,(H,21,27)(H,29,30).
What are the key properties of 2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid?
2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid has a molecular weight of 406.40 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid is sourced from PubChem (CID 176902231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).