3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one

C30H30N2O7 — CID 46943354

About 3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one (PubChem CID 46943354) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
• PubChem CID: 46943354
• Molecular Formula: C30H30N2O7
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
• SMILES: COc1cc(O)c(C(CC(=O)N2CCCC(c3nc4ccccc4o3)C2)c2ccc3c(c2)OCO3)c(OC)c1
• InChI: InChI=1S/C30H30N2O7/c1-35-20-13-23(33)29(27(14-20)36-2)21(18-9-10-25-26(12-18)38-17-37-25)15-28(34)32-11-5-6-19(16-32)30-31-22-7-3-4-8-24(22)39-30/h3-4,7-10,12-14,19,21,33H,5-6,11,15-17H2,1-2H3
• InChIKey: QZXHXUSRRNJFDS-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 103.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one (CID 46943354) is 3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one is COc1cc(O)c(C(CC(=O)N2CCCC(c3nc4ccccc4o3)C2)c2ccc3c(c2)OCO3)c(OC)c1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one?

The InChIKey is QZXHXUSRRNJFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-35-20-13-23(33)29(27(14-20)36-2)21(18-9-10-25-26(12-18)38-17-37-25)15-28(34)32-11-5-6-19(16-32)30-31-22-7-3-4-8-24(22)39-30/h3-4,7-10,12-14,19,21,33H,5-6,11,15-17H2,1-2H3.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one?

3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one has a molecular weight of 530.58 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 46943354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).