N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide

C28H36N4O6 — CID 75545209

About N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide

N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide (PubChem CID 75545209) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide
• PubChem CID: 75545209
• Molecular Formula: C28H36N4O6
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.26
• IUPAC Name: N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide
• SMILES: COc1ccc(CNC(=O)CN2C(=O)N(CCCCC(=O)NCc3ccco3)C(=O)C3CCCCC32)cc1
• InChI: InChI=1S/C28H36N4O6/c1-37-21-13-11-20(12-14-21)17-29-26(34)19-32-24-9-3-2-8-23(24)27(35)31(28(32)36)15-5-4-10-25(33)30-18-22-7-6-16-38-22/h6-7,11-14,16,23-24H,2-5,8-10,15,17-19H2,1H3,(H,29,34)(H,30,33)
• InChIKey: PZWXKGGKPIVSNN-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 121.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide?

The IUPAC name of N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide (CID 75545209) is N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide?

The canonical SMILES for N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide is COc1ccc(CNC(=O)CN2C(=O)N(CCCCC(=O)NCc3ccco3)C(=O)C3CCCCC32)cc1.

What is the InChIKey of N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide?

The InChIKey is PZWXKGGKPIVSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-37-21-13-11-20(12-14-21)17-29-26(34)19-32-24-9-3-2-8-23(24)27(35)31(28(32)36)15-5-4-10-25(33)30-18-22-7-6-16-38-22/h6-7,11-14,16,23-24H,2-5,8-10,15,17-19H2,1H3,(H,29,34)(H,30,33).

What are the key properties of N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide?

N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide has a molecular weight of 524.62 g/mol, XLogP of 3.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide is sourced from PubChem (CID 75545209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).