N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide

C29H28N4O2S — CID 67529861

About N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide

N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide (PubChem CID 67529861) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
• PubChem CID: 67529861
• Molecular Formula: C29H28N4O2S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.19
• IUPAC Name: N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
• SMILES: COc1cc2c(cc1-c1ccccc1C#N)-c1c(-c3cccs3)nc(C(=O)N(C)C(C)(C)C)n1CC2
• InChI: InChI=1S/C29H28N4O2S/c1-29(2,3)32(4)28(34)27-31-25(24-11-8-14-36-24)26-21-16-22(20-10-7-6-9-19(20)17-30)23(35-5)15-18(21)12-13-33(26)27/h6-11,14-16H,12-13H2,1-5H3
• InChIKey: RXFWFMROMQMJBN-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 71.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

The IUPAC name of N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide (CID 67529861) is N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide.

What is the SMILES notation for N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

The canonical SMILES for N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide is COc1cc2c(cc1-c1ccccc1C#N)-c1c(-c3cccs3)nc(C(=O)N(C)C(C)(C)C)n1CC2.

What is the InChIKey of N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

The InChIKey is RXFWFMROMQMJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-29(2,3)32(4)28(34)27-31-25(24-11-8-14-36-24)26-21-16-22(20-10-7-6-9-19(20)17-30)23(35-5)15-18(21)12-13-33(26)27/h6-11,14-16H,12-13H2,1-5H3.

What are the key properties of N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide has a molecular weight of 496.64 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 67529861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).