ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate

C25H32N2O7S — CID 134913282

About ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate

ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate (PubChem CID 134913282) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate.

Molecular Properties

• Compound Name: ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate
• PubChem CID: 134913282
• Molecular Formula: C25H32N2O7S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.19
• IUPAC Name: ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate
• SMILES: CCOC(=O)C(CC)CN1CCc2cc(OC)c(OC)cc2[C@H]1C[S@@](=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H32N2O7S/c1-5-17(25(28)34-6-2)15-26-12-11-18-13-22(32-3)23(33-4)14-19(18)21(26)16-35(31)24-10-8-7-9-20(24)27(29)30/h7-10,13-14,17,21H,5-6,11-12,15-16H2,1-4H3/t17?,21-,35-/m1/s1
• InChIKey: GGHZJNBKFWNTHJ-MJLOKXTLSA-N
• XLogP: 3.91
• TPSA: 108.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate?

The IUPAC name of ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate (CID 134913282) is ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate.

What is the SMILES notation for ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate?

The canonical SMILES for ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate is CCOC(=O)C(CC)CN1CCc2cc(OC)c(OC)cc2[C@H]1C[S@@](=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate?

The InChIKey is GGHZJNBKFWNTHJ-MJLOKXTLSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-5-17(25(28)34-6-2)15-26-12-11-18-13-22(32-3)23(33-4)14-19(18)21(26)16-35(31)24-10-8-7-9-20(24)27(29)30/h7-10,13-14,17,21H,5-6,11-12,15-16H2,1-4H3/t17?,21-,35-/m1/s1.

What are the key properties of ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate?

ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate has a molecular weight of 504.61 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate is sourced from PubChem (CID 134913282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).