(5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one

C20H24ClNO5 — CID 7336467

About (5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one

(5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one (PubChem CID 7336467) has the molecular formula C20H24ClNO5 and a molecular weight of 393.87 g/mol. Its IUPAC name is (5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one
• PubChem CID: 7336467
• Molecular Formula: C20H24ClNO5
• Molecular Weight: 393.87 g/mol
• Exact Mass: 393.13
• IUPAC Name: (5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one
• SMILES: COc1cc2c(cc1OC)[C@@H](C1=C(O)C[C@H](C)CC1=O)N(C(=O)CCl)CC2
• InChI: InChI=1S/C20H24ClNO5/c1-11-6-14(23)19(15(24)7-11)20-13-9-17(27-3)16(26-2)8-12(13)4-5-22(20)18(25)10-21/h8-9,11,20,23H,4-7,10H2,1-3H3/t11-,20-/m0/s1
• InChIKey: VWRBJPOBYAVWKK-YBTHPKLGSA-N
• XLogP: 3.18
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.87
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one?

The IUPAC name of (5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one (CID 7336467) is (5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one.

What is the SMILES notation for (5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one?

The canonical SMILES for (5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one is COc1cc2c(cc1OC)[C@@H](C1=C(O)C[C@H](C)CC1=O)N(C(=O)CCl)CC2.

What is the InChIKey of (5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one?

The InChIKey is VWRBJPOBYAVWKK-YBTHPKLGSA-N. The full InChI is InChI=1S/C20H24ClNO5/c1-11-6-14(23)19(15(24)7-11)20-13-9-17(27-3)16(26-2)8-12(13)4-5-22(20)18(25)10-21/h8-9,11,20,23H,4-7,10H2,1-3H3/t11-,20-/m0/s1.

What are the key properties of (5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one?

(5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one has a molecular weight of 393.87 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 7336467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).