tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H37N5O6 — CID 178141141

About tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 178141141) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 178141141
• Molecular Formula: C31H37N5O6
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.27
• IUPAC Name: tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COc1ccc(CN2C(=O)CCN(c3cnc(-c4ccc5c(c4)CCN(C(=O)OC(C)(C)C)C5)n3C)C2=O)c(OC)c1
• InChI: InChI=1S/C31H37N5O6/c1-31(2,3)42-30(39)34-13-11-20-15-21(7-8-22(20)18-34)28-32-17-26(33(28)4)35-14-12-27(37)36(29(35)38)19-23-9-10-24(40-5)16-25(23)41-6/h7-10,15-17H,11-14,18-19H2,1-6H3
• InChIKey: RRONMYLVQQJBKK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 106.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 178141141) is tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccc(CN2C(=O)CCN(c3cnc(-c4ccc5c(c4)CCN(C(=O)OC(C)(C)C)C5)n3C)C2=O)c(OC)c1.

What is the InChIKey of tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is RRONMYLVQQJBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O6/c1-31(2,3)42-30(39)34-13-11-20-15-21(7-8-22(20)18-34)28-32-17-26(33(28)4)35-14-12-27(37)36(29(35)38)19-23-9-10-24(40-5)16-25(23)41-6/h7-10,15-17H,11-14,18-19H2,1-6H3.

What are the key properties of tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 575.67 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 178141141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).