[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate

C18H20N4O4 — CID 8835508

IUPAC[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
SMILESN/C(=N\OC(=O)CCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccncc1
InChIInChI=1S/C18H20N4O4/c19-16(12-7-9-20-10-8-12)21-26-15(23)6-3-11-22-17(24)13-4-1-2-5-14(13)18(22)25/h1-2,7-10,13-14H,3-6,11H2,(H2,19,21)/t13-,14-/m0/s1
InChIKeyRCZSDBFSTDUKBN-KBPBESRZSA-N
MW356.38 g/mol
LogP0.98
Rot. Bonds6

About [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate

[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate (PubChem CID 8835508) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate.

Molecular Properties

Compound Name[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
PubChem CID8835508
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
SMILESN/C(=N\OC(=O)CCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccncc1
InChIInChI=1S/C18H20N4O4/c19-16(12-7-9-20-10-8-12)21-26-15(23)6-3-11-22-17(24)13-4-1-2-5-14(13)18(22)25/h1-2,7-10,13-14H,3-6,11H2,(H2,19,21)/t13-,14-/m0/s1
InChIKeyRCZSDBFSTDUKBN-KBPBESRZSA-N
XLogP0.98
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
The IUPAC name of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate (CID 8835508) is [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate.
What is the SMILES notation for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
The canonical SMILES for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate is N/C(=N\OC(=O)CCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccncc1.
What is the InChIKey of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
The InChIKey is RCZSDBFSTDUKBN-KBPBESRZSA-N. The full InChI is InChI=1S/C18H20N4O4/c19-16(12-7-9-20-10-8-12)21-26-15(23)6-3-11-22-17(24)13-4-1-2-5-14(13)18(22)25/h1-2,7-10,13-14H,3-6,11H2,(H2,19,21)/t13-,14-/m0/s1.
What are the key properties of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate has a molecular weight of 356.38 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate is sourced from PubChem (CID 8835508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).