(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide

C19H20N6O3 — CID 26122706

IUPAC(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
SMILESC[C@H](C(=O)Nc1cccc(-c2nnnn2C)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C19H20N6O3/c1-11(25-18(27)14-8-3-4-9-15(14)19(25)28)17(26)20-13-7-5-6-12(10-13)16-21-22-23-24(16)2/h3-7,10-11,14-15H,8-9H2,1-2H3,(H,20,26)/t11-,14+,15+/m1/s1
InChIKeyUALNWUYJNXMJMR-UGFHNGPFSA-N
MW380.41 g/mol
LogP1.16
Rot. Bonds4

About (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide

(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide (PubChem CID 26122706) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
PubChem CID26122706
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
SMILESC[C@H](C(=O)Nc1cccc(-c2nnnn2C)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C19H20N6O3/c1-11(25-18(27)14-8-3-4-9-15(14)19(25)28)17(26)20-13-7-5-6-12(10-13)16-21-22-23-24(16)2/h3-7,10-11,14-15H,8-9H2,1-2H3,(H,20,26)/t11-,14+,15+/m1/s1
InChIKeyUALNWUYJNXMJMR-UGFHNGPFSA-N
XLogP1.16
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 46683955
(2R)-2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 54991442
(2S)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 26124939
2-(4-acetamidophenyl)sulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 55832469
N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide
CID 112723851
(2S)-2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]hexanamide
CID 103831156
2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]hexanamide
CID 60853677
2-(4-hydroxypiperidin-1-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-phenylacetamide
CID 136519765
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 31520227
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide
CID 17393805

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide?
The IUPAC name of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide (CID 26122706) is (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide is C[C@H](C(=O)Nc1cccc(-c2nnnn2C)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide?
The InChIKey is UALNWUYJNXMJMR-UGFHNGPFSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-11(25-18(27)14-8-3-4-9-15(14)19(25)28)17(26)20-13-7-5-6-12(10-13)16-21-22-23-24(16)2/h3-7,10-11,14-15H,8-9H2,1-2H3,(H,20,26)/t11-,14+,15+/m1/s1.
What are the key properties of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide?
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide has a molecular weight of 380.41 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide is sourced from PubChem (CID 26122706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).