2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one

C29H38N2O4 — CID 59505994

About 2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one

2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 59505994) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 59505994
• Molecular Formula: C29H38N2O4
• Molecular Weight: 478.63 g/mol
• Exact Mass: 478.28
• IUPAC Name: 2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one
• SMILES: CCOCCNCc1ccc2c(c1)CC[C@H](N1CCc3cc(OC[C@@H]4CCCO4)ccc3C1=O)C2
• InChI: InChI=1S/C29H38N2O4/c1-2-33-15-12-30-19-21-5-6-23-17-25(8-7-22(23)16-21)31-13-11-24-18-26(9-10-28(24)29(31)32)35-20-27-4-3-14-34-27/h5-6,9-10,16,18,25,27,30H,2-4,7-8,11-15,17,19-20H2,1H3/t25-,27-/m0/s1
• InChIKey: ZGGFISZPROXQSZ-BDYUSTAISA-N
• XLogP: 3.93
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one (CID 59505994) is 2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one is CCOCCNCc1ccc2c(c1)CC[C@H](N1CCc3cc(OC[C@@H]4CCCO4)ccc3C1=O)C2.

What is the InChIKey of 2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one?

The InChIKey is ZGGFISZPROXQSZ-BDYUSTAISA-N. The full InChI is InChI=1S/C29H38N2O4/c1-2-33-15-12-30-19-21-5-6-23-17-25(8-7-22(23)16-21)31-13-11-24-18-26(9-10-28(24)29(31)32)35-20-27-4-3-14-34-27/h5-6,9-10,16,18,25,27,30H,2-4,7-8,11-15,17,19-20H2,1H3/t25-,27-/m0/s1.

What are the key properties of 2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one?

2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 478.63 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59505994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).