(5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione

C27H33N3O6 — CID 42367835

About (5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione

(5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 42367835) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is (5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 42367835
• Molecular Formula: C27H33N3O6
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.24
• IUPAC Name: (5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
• SMILES: COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O
• InChI: InChI=1S/C27H33N3O6/c1-33-13-12-30-25(31)27(28-26(30)32,16-19-4-3-5-22(14-19)34-2)21-8-10-29(11-9-21)17-20-6-7-23-24(15-20)36-18-35-23/h3-7,14-15,21H,8-13,16-18H2,1-2H3,(H,28,32)/t27-/m1/s1
• InChIKey: XBAGXLRGZFFZKV-HHHXNRCGSA-N
• XLogP: 2.82
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione (CID 42367835) is (5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione is COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O.

What is the InChIKey of (5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is XBAGXLRGZFFZKV-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-33-13-12-30-25(31)27(28-26(30)32,16-19-4-3-5-22(14-19)34-2)21-8-10-29(11-9-21)17-20-6-7-23-24(15-20)36-18-35-23/h3-7,14-15,21H,8-13,16-18H2,1-2H3,(H,28,32)/t27-/m1/s1.

What are the key properties of (5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione?

(5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 495.58 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 42367835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).