3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one

C32H39N5O2 — CID 46076772

About 3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one

3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 46076772) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 46076772
• Molecular Formula: C32H39N5O2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.31
• IUPAC Name: 3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
• SMILES: CC(C)Cc1nc(N2CCCN(C(=O)CCC3CCCC3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1
• InChI: InChI=1S/C32H39N5O2/c1-22(2)20-27-33-31(37-17-7-16-36(18-19-37)28(38)15-12-23-8-3-4-9-23)29-30(35-39-32(29)34-27)26-14-13-24-10-5-6-11-25(24)21-26/h5-6,10-11,13-14,21-23H,3-4,7-9,12,15-20H2,1-2H3
• InChIKey: KLWXIJIHTQSXOD-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 75.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one?

The IUPAC name of 3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one (CID 46076772) is 3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one.

What is the SMILES notation for 3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one?

The canonical SMILES for 3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one is CC(C)Cc1nc(N2CCCN(C(=O)CCC3CCCC3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1.

What is the InChIKey of 3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one?

The InChIKey is KLWXIJIHTQSXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O2/c1-22(2)20-27-33-31(37-17-7-16-36(18-19-37)28(38)15-12-23-8-3-4-9-23)29-30(35-39-32(29)34-27)26-14-13-24-10-5-6-11-25(24)21-26/h5-6,10-11,13-14,21-23H,3-4,7-9,12,15-20H2,1-2H3.

What are the key properties of 3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one?

3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 525.70 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 46076772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).