N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide

C30H35N3O5 — CID 50793260

About N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide

N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide (PubChem CID 50793260) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide
• PubChem CID: 50793260
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide
• SMILES: COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC(C)C45CC6CC(CC(C6)C4)C5)cc3)c(=O)c2cc1OC
• InChI: InChI=1S/C30H35N3O5/c1-17(30-13-19-8-20(14-30)10-21(9-19)15-30)31-27(34)22-6-4-18(5-7-22)16-33-28(35)23-11-25(37-2)26(38-3)12-24(23)32-29(33)36/h4-7,11-12,17,19-21H,8-10,13-16H2,1-3H3,(H,31,34)(H,32,36)
• InChIKey: MXTCFIQDDWQANE-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide?

The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide (CID 50793260) is N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide.

What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide?

The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide is COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC(C)C45CC6CC(CC(C6)C4)C5)cc3)c(=O)c2cc1OC.

What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide?

The InChIKey is MXTCFIQDDWQANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-17(30-13-19-8-20(14-30)10-21(9-19)15-30)31-27(34)22-6-4-18(5-7-22)16-33-28(35)23-11-25(37-2)26(38-3)12-24(23)32-29(33)36/h4-7,11-12,17,19-21H,8-10,13-16H2,1-3H3,(H,31,34)(H,32,36).

What are the key properties of N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide?

N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide has a molecular weight of 517.63 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide is sourced from PubChem (CID 50793260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).