[11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate

C33H38ClN3O4 — CID 66757630

About [11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate

[11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate (PubChem CID 66757630) has the molecular formula C33H38ClN3O4 and a molecular weight of 576.14 g/mol. Its IUPAC name is [11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate
• PubChem CID: 66757630
• Molecular Formula: C33H38ClN3O4
• Molecular Weight: 576.14 g/mol
• Exact Mass: 575.26
• IUPAC Name: [11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)Oc1ccc2c(c1)C(=CCCN1CCC(O)(c3ccc(Cl)cc3)C(C)(C)C1)c1cccnc1CO2
• InChI: InChI=1S/C33H38ClN3O4/c1-22(2)36-31(38)41-25-13-14-30-28(19-25)26(27-7-5-16-35-29(27)20-40-30)8-6-17-37-18-15-33(39,32(3,4)21-37)23-9-11-24(34)12-10-23/h5,7-14,16,19,22,39H,6,15,17-18,20-21H2,1-4H3,(H,36,38)
• InChIKey: SMUWZFFHEMMZRU-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.14
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate?

The IUPAC name of [11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate (CID 66757630) is [11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate.

What is the SMILES notation for [11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate?

The canonical SMILES for [11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate is CC(C)NC(=O)Oc1ccc2c(c1)C(=CCCN1CCC(O)(c3ccc(Cl)cc3)C(C)(C)C1)c1cccnc1CO2.

What is the InChIKey of [11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate?

The InChIKey is SMUWZFFHEMMZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O4/c1-22(2)36-31(38)41-25-13-14-30-28(19-25)26(27-7-5-16-35-29(27)20-40-30)8-6-17-37-18-15-33(39,32(3,4)21-37)23-9-11-24(34)12-10-23/h5,7-14,16,19,22,39H,6,15,17-18,20-21H2,1-4H3,(H,36,38).

What are the key properties of [11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate?

[11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate has a molecular weight of 576.14 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 66757630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).