N-(3-methyl-4-pyridinyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide

C26H36N4O3 — CID 155992453

About N-(3-methyl-4-pyridinyl)-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-(3-methyl-4-pyridinyl)-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 155992453) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-(3-methyl-4-pyridinyl)-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-(3-methyl-4-pyridinyl)-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: 155992453
• Molecular Formula: C26H36N4O3
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.28
• IUPAC Name: N-(3-methyl-4-pyridinyl)-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: Cc1cnccc1NC(=O)CCc1ccc2c(c1)CN(C(C)C)CC(=O)NCCCCCO2
• InChI: InChI=1S/C26H36N4O3/c1-19(2)30-17-22-15-21(8-10-25(31)29-23-11-13-27-16-20(23)3)7-9-24(22)33-14-6-4-5-12-28-26(32)18-30/h7,9,11,13,15-16,19H,4-6,8,10,12,14,17-18H2,1-3H3,(H,28,32)(H,27,29,31)
• InChIKey: HVOCZLOUUVFRPL-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-pyridinyl)-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-(3-methyl-4-pyridinyl)-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 155992453) is N-(3-methyl-4-pyridinyl)-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-(3-methyl-4-pyridinyl)-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-(3-methyl-4-pyridinyl)-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 Cc1cnccc1NC(=O)CCc1ccc2c(c1)CN(C(C)C)CC(=O)NCCCCCO2.

What is the InChIKey of N-(3-methyl-4-pyridinyl)-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 HVOCZLOUUVFRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-19(2)30-17-22-15-21(8-10-25(31)29-23-11-13-27-16-20(23)3)7-9-24(22)33-14-6-4-5-12-28-26(32)18-30/h7,9,11,13,15-16,19H,4-6,8,10,12,14,17-18H2,1-3H3,(H,28,32)(H,27,29,31).

What are the key properties of N-(3-methyl-4-pyridinyl)-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-(3-methyl-4-pyridinyl)-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 452.60 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methyl-4-pyridinyl)-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 155992453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).