N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide

C28H29N3O4 — CID 124861980

About N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide

N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide (PubChem CID 124861980) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
• PubChem CID: 124861980
• Molecular Formula: C28H29N3O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.22
• IUPAC Name: N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
• SMILES: Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H](c4nc5ccccc5n4C)C(C)C)c(C)c3cc12
• InChI: InChI=1S/C28H29N3O4/c1-14(2)24(27-29-21-9-7-8-10-22(21)31(27)6)30-23(32)12-20-16(4)19-11-18-15(3)13-34-25(18)17(5)26(19)35-28(20)33/h7-11,13-14,24H,12H2,1-6H3,(H,30,32)/t24-/m1/s1
• InChIKey: KOHYGFFXQPINOO-XMMPIXPASA-N
• XLogP: 5.41
• TPSA: 90.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?

The IUPAC name of N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide (CID 124861980) is N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide.

What is the SMILES notation for N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?

The canonical SMILES for N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide is Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H](c4nc5ccccc5n4C)C(C)C)c(C)c3cc12.

What is the InChIKey of N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?

The InChIKey is KOHYGFFXQPINOO-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29N3O4/c1-14(2)24(27-29-21-9-7-8-10-22(21)31(27)6)30-23(32)12-20-16(4)19-11-18-15(3)13-34-25(18)17(5)26(19)35-28(20)33/h7-11,13-14,24H,12H2,1-6H3,(H,30,32)/t24-/m1/s1.

What are the key properties of N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?

N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide has a molecular weight of 471.56 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide is sourced from PubChem (CID 124861980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).