N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide

C24H39N3O3 — CID 155992449

About N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide

N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide (PubChem CID 155992449) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide.

Molecular Properties

• Compound Name: N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide
• PubChem CID: 155992449
• Molecular Formula: C24H39N3O3
• Molecular Weight: 417.59 g/mol
• Exact Mass: 417.30
• IUPAC Name: N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide
• SMILES: CC(C)CNC(=O)CCc1ccc2c(c1)CN(C(C)C)CC(=O)NCCCCCO2
• InChI: InChI=1S/C24H39N3O3/c1-18(2)15-26-23(28)11-9-20-8-10-22-21(14-20)16-27(19(3)4)17-24(29)25-12-6-5-7-13-30-22/h8,10,14,18-19H,5-7,9,11-13,15-17H2,1-4H3,(H,25,29)(H,26,28)
• InChIKey: YIDJORQEUWPISA-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.59
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide?

The IUPAC name of N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide (CID 155992449) is N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide.

What is the SMILES notation for N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide?

The canonical SMILES for N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide is CC(C)CNC(=O)CCc1ccc2c(c1)CN(C(C)C)CC(=O)NCCCCCO2.

What is the InChIKey of N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide?

The InChIKey is YIDJORQEUWPISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-18(2)15-26-23(28)11-9-20-8-10-22-21(14-20)16-27(19(3)4)17-24(29)25-12-6-5-7-13-30-22/h8,10,14,18-19H,5-7,9,11-13,15-17H2,1-4H3,(H,25,29)(H,26,28).

What are the key properties of N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide?

N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide has a molecular weight of 417.59 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide is sourced from PubChem (CID 155992449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).