3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

C30H33N3O2 — CID 25141556

About 3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 25141556) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
• PubChem CID: 25141556
• Molecular Formula: C30H33N3O2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.26
• IUPAC Name: 3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
• SMILES: CC[C@H](NC(=O)c1c(CNC(C)(C)C)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
• InChI: InChI=1S/C30H33N3O2/c1-5-25(21-14-8-6-9-15-21)32-28(34)27-23-18-12-13-19-24(23)29(35)33(22-16-10-7-11-17-22)26(27)20-31-30(2,3)4/h6-19,25,31H,5,20H2,1-4H3,(H,32,34)/t25-/m0/s1
• InChIKey: GSGGJISWJHVYSJ-VWLOTQADSA-N
• XLogP: 5.76
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

The IUPAC name of 3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 25141556) is 3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

What is the SMILES notation for 3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

The canonical SMILES for 3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CNC(C)(C)C)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1.

What is the InChIKey of 3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

The InChIKey is GSGGJISWJHVYSJ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-5-25(21-14-8-6-9-15-21)32-28(34)27-23-18-12-13-19-24(23)29(35)33(22-16-10-7-11-17-22)26(27)20-31-30(2,3)4/h6-19,25,31H,5,20H2,1-4H3,(H,32,34)/t25-/m0/s1.

What are the key properties of 3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 25141556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).