N-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

C18H19N3O3 — CID 4875401

IUPACN-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESN#Cc1cccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C18H19N3O3/c19-11-12-4-3-5-13(10-12)20-16(22)8-9-21-17(23)14-6-1-2-7-15(14)18(21)24/h3-5,10,14-15H,1-2,6-9H2,(H,20,22)
InChIKeyCQOIPNYHXFJQOD-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.06
Rot. Bonds4

About N-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

N-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 4875401) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID4875401
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC NameN-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESN#Cc1cccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C18H19N3O3/c19-11-12-4-3-5-13(10-12)20-16(22)8-9-21-17(23)14-6-1-2-7-15(14)18(21)24/h3-5,10,14-15H,1-2,6-9H2,(H,20,22)
InChIKeyCQOIPNYHXFJQOD-UHFFFAOYSA-N
XLogP2.06
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of N-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 4875401) is N-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is N#Cc1cccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c1.
What is the InChIKey of N-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is CQOIPNYHXFJQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c19-11-12-4-3-5-13(10-12)20-16(22)8-9-21-17(23)14-6-1-2-7-15(14)18(21)24/h3-5,10,14-15H,1-2,6-9H2,(H,20,22).
What are the key properties of N-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 325.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 4875401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).