3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide

C30H36N4O3 — CID 110070400

About 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide

3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide (PubChem CID 110070400) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide.

Molecular Properties

• Compound Name: 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide
• PubChem CID: 110070400
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide
• SMILES: Cc1cncc(NC(=O)CCc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)c1
• InChI: InChI=1S/C30H36N4O3/c1-23-16-27(19-31-18-23)33-29(35)13-11-24-10-12-28-26(17-24)21-34(20-25-8-4-2-5-9-25)22-30(36)32-14-6-3-7-15-37-28/h2,4-5,8-10,12,16-19H,3,6-7,11,13-15,20-22H2,1H3,(H,32,36)(H,33,35)
• InChIKey: FIAIETTZHLRTBT-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide?

The IUPAC name of 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide (CID 110070400) is 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide.

What is the SMILES notation for 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide?

The canonical SMILES for 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide is Cc1cncc(NC(=O)CCc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)c1.

What is the InChIKey of 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide?

The InChIKey is FIAIETTZHLRTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-23-16-27(19-31-18-23)33-29(35)13-11-24-10-12-28-26(17-24)21-34(20-25-8-4-2-5-9-25)22-30(36)32-14-6-3-7-15-37-28/h2,4-5,8-10,12,16-19H,3,6-7,11,13-15,20-22H2,1H3,(H,32,36)(H,33,35).

What are the key properties of 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide?

3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide has a molecular weight of 500.64 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide is sourced from PubChem (CID 110070400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).