trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C30H35ClN2O5 — CID 70280254

About trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 70280254) has the molecular formula C30H35ClN2O5 and a molecular weight of 539.07 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 70280254
• Molecular Formula: C30H35ClN2O5
• Molecular Weight: 539.07 g/mol
• Exact Mass: 538.22
• IUPAC Name: trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)C1Cc2cc(Oc3cccc(Cl)c3)ccc2CN1C(=O)CC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C30H35ClN2O5/c1-6-21-16-30(21,28(36)37-7-2)32-27(35)25-14-20-13-24(38-23-10-8-9-22(31)15-23)12-11-19(20)18-33(25)26(34)17-29(3,4)5/h6,8-13,15,21,25H,1,7,14,16-18H2,2-5H3,(H,32,35)/t21-,25?,30-/m1/s1
• InChIKey: BYHBZVCKGPQTDA-JFUIOSAISA-N
• XLogP: 5.45
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.07
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 70280254) is trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)C1Cc2cc(Oc3cccc(Cl)c3)ccc2CN1C(=O)CC(C)(C)C)C(=O)OCC.

What is the InChIKey of trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is BYHBZVCKGPQTDA-JFUIOSAISA-N. The full InChI is InChI=1S/C30H35ClN2O5/c1-6-21-16-30(21,28(36)37-7-2)32-27(35)25-14-20-13-24(38-23-10-8-9-22(31)15-23)12-11-19(20)18-33(25)26(34)17-29(3,4)5/h6,8-13,15,21,25H,1,7,14,16-18H2,2-5H3,(H,32,35)/t21-,25?,30-/m1/s1.

What are the key properties of trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 539.07 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1R,2S)-1-[[6-(3-chlorophenoxy)-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 70280254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).