1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea

C28H38N6O4 — CID 123907790

About 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea

1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea (PubChem CID 123907790) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea
• PubChem CID: 123907790
• Molecular Formula: C28H38N6O4
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.30
• IUPAC Name: 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc(N3CC4CCCC(C3)O4)nc3c2C(=O)N(CC)CC(C)(C)CO3)cc1
• InChI: InChI=1S/C28H38N6O4/c1-5-29-27(36)30-19-12-10-18(11-13-19)23-22-24(37-17-28(3,4)16-33(6-2)25(22)35)32-26(31-23)34-14-20-8-7-9-21(15-34)38-20/h10-13,20-21H,5-9,14-17H2,1-4H3,(H2,29,30,36)
• InChIKey: NCPSQFLFBLRJNH-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea?

The IUPAC name of 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea (CID 123907790) is 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CC4CCCC(C3)O4)nc3c2C(=O)N(CC)CC(C)(C)CO3)cc1.

What is the InChIKey of 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea?

The InChIKey is NCPSQFLFBLRJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-5-29-27(36)30-19-12-10-18(11-13-19)23-22-24(37-17-28(3,4)16-33(6-2)25(22)35)32-26(31-23)34-14-20-8-7-9-21(15-34)38-20/h10-13,20-21H,5-9,14-17H2,1-4H3,(H2,29,30,36).

What are the key properties of 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea?

1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea has a molecular weight of 522.65 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea is sourced from PubChem (CID 123907790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).