tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate

C30H38N4O7 — CID 59587074

About tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate

tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate (PubChem CID 59587074) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate
• PubChem CID: 59587074
• Molecular Formula: C30H38N4O7
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.27
• IUPAC Name: tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate
• SMILES: COc1ccc(Cn2c(=O)c3cc(CNC(C)=O)ccc3n(C3CCCN(C(=O)OC(C)(C)C)C3)c2=O)cc1OC
• InChI: InChI=1S/C30H38N4O7/c1-19(35)31-16-20-9-11-24-23(14-20)27(36)33(17-21-10-12-25(39-5)26(15-21)40-6)28(37)34(24)22-8-7-13-32(18-22)29(38)41-30(2,3)4/h9-12,14-15,22H,7-8,13,16-18H2,1-6H3,(H,31,35)
• InChIKey: XQEIYOXKACWRHB-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate (CID 59587074) is tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate is COc1ccc(Cn2c(=O)c3cc(CNC(C)=O)ccc3n(C3CCCN(C(=O)OC(C)(C)C)C3)c2=O)cc1OC.

What is the InChIKey of tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate?

The InChIKey is XQEIYOXKACWRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-19(35)31-16-20-9-11-24-23(14-20)27(36)33(17-21-10-12-25(39-5)26(15-21)40-6)28(37)34(24)22-8-7-13-32(18-22)29(38)41-30(2,3)4/h9-12,14-15,22H,7-8,13,16-18H2,1-6H3,(H,31,35).

What are the key properties of tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate?

tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate has a molecular weight of 566.66 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59587074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).