2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride

C29H29ClN2O8 — CID 45260154

About 2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride

2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride (PubChem CID 45260154) has the molecular formula C29H29ClN2O8 and a molecular weight of 569.01 g/mol. Its IUPAC name is 2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride
• PubChem CID: 45260154
• Molecular Formula: C29H29ClN2O8
• Molecular Weight: 569.01 g/mol
• Exact Mass: 568.16
• IUPAC Name: 2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)NCc3ccncc3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl
• InChI: InChI=1S/C29H28N2O8.ClH/c1-35-23-7-16(8-24(36-2)28(23)33)26-19-10-22-21(38-14-39-22)9-17(19)18(20-13-37-29(34)27(20)26)11-25(32)31-12-15-3-5-30-6-4-15;/h3-10,18,20,26-27,33H,11-14H2,1-2H3,(H,31,32);1H/t18-,20?,26-,27+;/m1./s1
• InChIKey: ZVZYIQLMYQACOH-GBRTXJOBSA-N
• XLogP: 3.68
• TPSA: 125.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.01
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride?

The IUPAC name of 2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride (CID 45260154) is 2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride.

What is the SMILES notation for 2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride?

The canonical SMILES for 2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride is COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)NCc3ccncc3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl.

What is the InChIKey of 2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride?

The InChIKey is ZVZYIQLMYQACOH-GBRTXJOBSA-N. The full InChI is InChI=1S/C29H28N2O8.ClH/c1-35-23-7-16(8-24(36-2)28(23)33)26-19-10-22-21(38-14-39-22)9-17(19)18(20-13-37-29(34)27(20)26)11-25(32)31-12-15-3-5-30-6-4-15;/h3-10,18,20,26-27,33H,11-14H2,1-2H3,(H,31,32);1H/t18-,20?,26-,27+;/m1./s1.

What are the key properties of 2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride?

2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride has a molecular weight of 569.01 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride is sourced from PubChem (CID 45260154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).