3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide

C19H20N6O4 — CID 136528593

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
SMILESCn1nnnc1-c1cccc(NC(=O)CCN2C(=O)C3C4CCC(O4)C3C2=O)c1
InChIInChI=1S/C19H20N6O4/c1-24-17(21-22-23-24)10-3-2-4-11(9-10)20-14(26)7-8-25-18(27)15-12-5-6-13(29-12)16(15)19(25)28/h2-4,9,12-13,15-16H,5-8H2,1H3,(H,20,26)
InChIKeyUQQALQANWYYUNM-UHFFFAOYSA-N
MW396.41 g/mol
LogP0.37
Rot. Bonds5

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide (PubChem CID 136528593) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
PubChem CID136528593
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
SMILESCn1nnnc1-c1cccc(NC(=O)CCN2C(=O)C3C4CCC(O4)C3C2=O)c1
InChIInChI=1S/C19H20N6O4/c1-24-17(21-22-23-24)10-3-2-4-11(9-10)20-14(26)7-8-25-18(27)15-12-5-6-13(29-12)16(15)19(25)28/h2-4,9,12-13,15-16H,5-8H2,1H3,(H,20,26)
InChIKeyUQQALQANWYYUNM-UHFFFAOYSA-N
XLogP0.37
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide with MolForge

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Related Compounds

N-[3-(1-methyltetrazol-5-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 26124808
4-(4-fluorophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-4-oxobutanamide
CID 26124801
N-[4-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanamide
CID 48783055
3-amino-3-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide
CID 64684421
2-(4-methylphenoxy)-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 26122709
2-[(2-methylpropan-2-yl)oxy]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 115949897
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide
CID 98208587
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 154802009
N-[3-(1-methyltetrazol-5-yl)phenyl]-3-piperidin-3-ylbutanamide
CID 119699342
N-[3-(1-methyltetrazol-5-yl)phenyl]-2-thiophen-3-ylacetamide
CID 30414133
N-[3-(1-methyltetrazol-5-yl)phenyl]-2H-triazole-4-carboxamide
CID 112733195
N-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
CID 120568858

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide (CID 136528593) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide is Cn1nnnc1-c1cccc(NC(=O)CCN2C(=O)C3C4CCC(O4)C3C2=O)c1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide?
The InChIKey is UQQALQANWYYUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-24-17(21-22-23-24)10-3-2-4-11(9-10)20-14(26)7-8-25-18(27)15-12-5-6-13(29-12)16(15)19(25)28/h2-4,9,12-13,15-16H,5-8H2,1H3,(H,20,26).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide has a molecular weight of 396.41 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide is sourced from PubChem (CID 136528593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).