(4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione

C94H100N8O16 — CID 165024623

About (4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione

(4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione (PubChem CID 165024623) has the molecular formula C94H100N8O16 and a molecular weight of 1597.87 g/mol. Its IUPAC name is (4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: (4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
• PubChem CID: 165024623
• Molecular Formula: C94H100N8O16
• Molecular Weight: 1597.87 g/mol
• Exact Mass: 1596.73
• IUPAC Name: (4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
• SMILES: O=C1CC[C@@H](c2noc3ccc4cc(OCCN5CCCC5)ccc4c23)C(=O)C1.O=C1CC[C@@H](c2noc3ccc4cc(OCCN5CCCCC5)ccc4c23)C(=O)C1.O=C1CC[C@H](c2noc3ccc4cc(OCCN5CCCC5)ccc4c23)C(=O)C1.O=C1CC[C@H](c2noc3ccc4cc(OCCN5CCCCC5)ccc4c23)C(=O)C1
• InChI: InChI=1S/2C24H26N2O4.2C23H24N2O4/c2*27-17-5-7-20(21(28)15-17)24-23-19-8-6-18(14-16(19)4-9-22(23)30-25-24)29-13-12-26-10-2-1-3-11-26;2*26-16-4-6-19(20(27)14-16)23-22-18-7-5-17(28-12-11-25-9-1-2-10-25)13-15(18)3-8-21(22)29-24-23/h2*4,6,8-9,14,20H,1-3,5,7,10-13,15H2;2*3,5,7-8,13,19H,1-2,4,6,9-12,14H2/t2*20-;2*19-/m1010/s1
• InChIKey: LRKIIERFPMOXEB-DVQWKDBWSA-N
• XLogP: 16.23
• TPSA: 290.56 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1597.87
LogP ≤ 5	16.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?

The IUPAC name of (4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione (CID 165024623) is (4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione.

What is the SMILES notation for (4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?

The canonical SMILES for (4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione is O=C1CC[C@@H](c2noc3ccc4cc(OCCN5CCCC5)ccc4c23)C(=O)C1.O=C1CC[C@@H](c2noc3ccc4cc(OCCN5CCCCC5)ccc4c23)C(=O)C1.O=C1CC[C@H](c2noc3ccc4cc(OCCN5CCCC5)ccc4c23)C(=O)C1.O=C1CC[C@H](c2noc3ccc4cc(OCCN5CCCCC5)ccc4c23)C(=O)C1.

What is the InChIKey of (4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?

The InChIKey is LRKIIERFPMOXEB-DVQWKDBWSA-N. The full InChI is InChI=1S/2C24H26N2O4.2C23H24N2O4/c2*27-17-5-7-20(21(28)15-17)24-23-19-8-6-18(14-16(19)4-9-22(23)30-25-24)29-13-12-26-10-2-1-3-11-26;2*26-16-4-6-19(20(27)14-16)23-22-18-7-5-17(28-12-11-25-9-1-2-10-25)13-15(18)3-8-21(22)29-24-23/h2*4,6,8-9,14,20H,1-3,5,7,10-13,15H2;2*3,5,7-8,13,19H,1-2,4,6,9-12,14H2/t2*20-;2*19-/m1010/s1.

What are the key properties of (4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?

(4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione has a molecular weight of 1597.87 g/mol, XLogP of 16.23, 20 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 165024623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).