(3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

C16H19N3O5 — CID 8023469

IUPAC(3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C16H19N3O5/c1-9(18)12(6-17)13(20)8-24-14(21)7-19-15(22)10-4-2-3-5-11(10)16(19)23/h10-12,18H,2-5,7-8H2,1H3/b18-9+/t10-,11-,12?/m1/s1
InChIKeyBTIAAXZBZSSGNY-PZOYGKADSA-N
MW333.34 g/mol
LogP0.45
Rot. Bonds6

About (3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

(3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 8023469) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID8023469
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C16H19N3O5/c1-9(18)12(6-17)13(20)8-24-14(21)7-19-15(22)10-4-2-3-5-11(10)16(19)23/h10-12,18H,2-5,7-8H2,1H3/b18-9+/t10-,11-,12?/m1/s1
InChIKeyBTIAAXZBZSSGNY-PZOYGKADSA-N
XLogP0.45
TPSA128.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate with MolForge

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Related Compounds

[(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7251254
(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7809413
(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7809414
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2514072
(3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7250575
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7858778
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792293
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939915
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940070
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 47004119
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906852

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (CID 8023469) is (3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is BTIAAXZBZSSGNY-PZOYGKADSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-9(18)12(6-17)13(20)8-24-14(21)7-19-15(22)10-4-2-3-5-11(10)16(19)23/h10-12,18H,2-5,7-8H2,1H3/b18-9+/t10-,11-,12?/m1/s1.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
(3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 333.34 g/mol, XLogP of 0.45, 6 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) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 8023469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).