(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C17H19N3O5 — CID 7809413

IUPAC(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H19N3O5/c1-10(19)13(8-18)14(21)9-25-15(22)6-7-20-16(23)11-4-2-3-5-12(11)17(20)24/h2-3,11-13,19H,4-7,9H2,1H3/b19-10+/t11-,12-,13?/m1/s1
InChIKeyIADZFVBWQLPVMI-VRDPJOCDSA-N
MW345.36 g/mol
LogP0.62
Rot. Bonds7

About (3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7809413) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID7809413
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H19N3O5/c1-10(19)13(8-18)14(21)9-25-15(22)6-7-20-16(23)11-4-2-3-5-12(11)17(20)24/h2-3,11-13,19H,4-7,9H2,1H3/b19-10+/t11-,12-,13?/m1/s1
InChIKeyIADZFVBWQLPVMI-VRDPJOCDSA-N
XLogP0.62
TPSA128.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7809414
(3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8023469
(3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7542484
cyanomethyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351116
cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351115
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350792
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351397
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645343
[2-oxo-2-(propylamino)ethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350855
[2-(4-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645517
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8577202
(4-cyanophenyl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351099

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 7809413) is (3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is IADZFVBWQLPVMI-VRDPJOCDSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-10(19)13(8-18)14(21)9-25-15(22)6-7-20-16(23)11-4-2-3-5-12(11)17(20)24/h2-3,11-13,19H,4-7,9H2,1H3/b19-10+/t11-,12-,13?/m1/s1.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 345.36 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7809413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).