2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione

C24H29N5O3 — CID 55488443

About 2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione

2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 55488443) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
• PubChem CID: 55488443
• Molecular Formula: C24H29N5O3
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.23
• IUPAC Name: 2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
• SMILES: O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCC(c2nnc3n2CCCCC3)C1
• InChI: InChI=1S/C24H29N5O3/c30-21(12-7-15-29-23(31)18-9-3-4-10-19(18)24(29)32)27-13-6-8-17(16-27)22-26-25-20-11-2-1-5-14-28(20)22/h3-4,9-10,17H,1-2,5-8,11-16H2
• InChIKey: VKHBDPYTAQIRAV-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 88.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione (CID 55488443) is 2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCC(c2nnc3n2CCCCC3)C1.

What is the InChIKey of 2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione?

The InChIKey is VKHBDPYTAQIRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c30-21(12-7-15-29-23(31)18-9-3-4-10-19(18)24(29)32)27-13-6-8-17(16-27)22-26-25-20-11-2-1-5-14-28(20)22/h3-4,9-10,17H,1-2,5-8,11-16H2.

What are the key properties of 2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione?

2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 435.53 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 55488443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).