4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide

C29H40N2O7 — CID 73256791

About 4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide

4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide (PubChem CID 73256791) has the molecular formula C29H40N2O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is 4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide.

Molecular Properties

• Compound Name: 4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide
• PubChem CID: 73256791
• Molecular Formula: C29H40N2O7
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.28
• IUPAC Name: 4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide
• SMILES: Cc1c(C)c2c(OCC(=O)NC(CC(C)C)C(=O)NCC3CCCO3)cc3c(c2oc1=O)CCC(C)(C)O3
• InChI: InChI=1S/C29H40N2O7/c1-16(2)12-21(27(33)30-14-19-8-7-11-35-19)31-24(32)15-36-23-13-22-20(9-10-29(5,6)38-22)26-25(23)17(3)18(4)28(34)37-26/h13,16,19,21H,7-12,14-15H2,1-6H3,(H,30,33)(H,31,32)
• InChIKey: VTQSQODRLZIUIF-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 116.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide?

The IUPAC name of 4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide (CID 73256791) is 4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide.

What is the SMILES notation for 4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide?

The canonical SMILES for 4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide is Cc1c(C)c2c(OCC(=O)NC(CC(C)C)C(=O)NCC3CCCO3)cc3c(c2oc1=O)CCC(C)(C)O3.

What is the InChIKey of 4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide?

The InChIKey is VTQSQODRLZIUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O7/c1-16(2)12-21(27(33)30-14-19-8-7-11-35-19)31-24(32)15-36-23-13-22-20(9-10-29(5,6)38-22)26-25(23)17(3)18(4)28(34)37-26/h13,16,19,21H,7-12,14-15H2,1-6H3,(H,30,33)(H,31,32).

What are the key properties of 4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide?

4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide has a molecular weight of 528.65 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide is sourced from PubChem (CID 73256791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).