2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C32H44N4O4 — CID 168946205

About 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 168946205) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 168946205
• Molecular Formula: C32H44N4O4
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.34
• IUPAC Name: 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CCOc1ccc2c(c1)CN(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C(C(=O)NC1CCCc3ccccc31)C2
• InChI: InChI=1S/C32H44N4O4/c1-7-40-24-16-15-22-18-27(30(38)34-26-14-10-12-21-11-8-9-13-25(21)26)36(19-23(22)17-24)31(39)28(32(3,4)5)35-29(37)20(2)33-6/h8-9,11,13,15-17,20,26-28,33H,7,10,12,14,18-19H2,1-6H3,(H,34,38)(H,35,37)
• InChIKey: YQUAILWIOWQLOH-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 168946205) is 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCOc1ccc2c(c1)CN(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C(C(=O)NC1CCCc3ccccc31)C2.

What is the InChIKey of 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is YQUAILWIOWQLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-7-40-24-16-15-22-18-27(30(38)34-26-14-10-12-21-11-8-9-13-25(21)26)36(19-23(22)17-24)31(39)28(32(3,4)5)35-29(37)20(2)33-6/h8-9,11,13,15-17,20,26-28,33H,7,10,12,14,18-19H2,1-6H3,(H,34,38)(H,35,37).

What are the key properties of 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 168946205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).