3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide

C25H29N3O4 — CID 46463459

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide (PubChem CID 46463459) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide
• PubChem CID: 46463459
• Molecular Formula: C25H29N3O4
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.22
• IUPAC Name: 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide
• SMILES: CC(NC(=O)CCN1C(=O)C2CCCCC2C1=O)c1ccc(OCc2cccnc2)cc1
• InChI: InChI=1S/C25H29N3O4/c1-17(19-8-10-20(11-9-19)32-16-18-5-4-13-26-15-18)27-23(29)12-14-28-24(30)21-6-2-3-7-22(21)25(28)31/h4-5,8-11,13,15,17,21-22H,2-3,6-7,12,14,16H2,1H3,(H,27,29)
• InChIKey: PMJANIIBVCCCLS-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide?

The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide (CID 46463459) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide.

What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide?

The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide is CC(NC(=O)CCN1C(=O)C2CCCCC2C1=O)c1ccc(OCc2cccnc2)cc1.

What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide?

The InChIKey is PMJANIIBVCCCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-17(19-8-10-20(11-9-19)32-16-18-5-4-13-26-15-18)27-23(29)12-14-28-24(30)21-6-2-3-7-22(21)25(28)31/h4-5,8-11,13,15,17,21-22H,2-3,6-7,12,14,16H2,1H3,(H,27,29).

What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide?

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide has a molecular weight of 435.52 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide is sourced from PubChem (CID 46463459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).