N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide

C27H34FN3O2S — CID 70824905

About N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide

N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide (PubChem CID 70824905) has the molecular formula C27H34FN3O2S and a molecular weight of 483.65 g/mol. Its IUPAC name is N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
• PubChem CID: 70824905
• Molecular Formula: C27H34FN3O2S
• Molecular Weight: 483.65 g/mol
• Exact Mass: 483.24
• IUPAC Name: N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
• SMILES: CCC(C)Cc1c(OC)cc2c(c1F)-c1c(-c3cccs3)nc(C(=O)N(C)C(C)(C)C)n1CC2
• InChI: InChI=1S/C27H34FN3O2S/c1-8-16(2)14-18-19(33-7)15-17-11-12-31-24(21(17)22(18)28)23(20-10-9-13-34-20)29-25(31)26(32)30(6)27(3,4)5/h9-10,13,15-16H,8,11-12,14H2,1-7H3
• InChIKey: IXYAXJHHMLNAJW-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.65
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

The IUPAC name of N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide (CID 70824905) is N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide.

What is the SMILES notation for N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

The canonical SMILES for N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide is CCC(C)Cc1c(OC)cc2c(c1F)-c1c(-c3cccs3)nc(C(=O)N(C)C(C)(C)C)n1CC2.

What is the InChIKey of N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

The InChIKey is IXYAXJHHMLNAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2S/c1-8-16(2)14-18-19(33-7)15-17-11-12-31-24(21(17)22(18)28)23(20-10-9-13-34-20)29-25(31)26(32)30(6)27(3,4)5/h9-10,13,15-16H,8,11-12,14H2,1-7H3.

What are the key properties of N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide has a molecular weight of 483.65 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-10-fluoro-8-methoxy-N-methyl-9-(2-methylbutyl)-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 70824905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).