[(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C36H43N5O3 — CID 166697202

About [(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

[(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 166697202) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is [(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: [(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 166697202
• Molecular Formula: C36H43N5O3
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.34
• IUPAC Name: [(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2N(C(=O)Oc2ccc3c(c2)CCNC32/C=C\CCCCCCC2)C[C@@H]1C
• InChI: InChI=1S/C36H43N5O3/c1-25-23-39(34-21-27(10-15-33(34)41(25)26(2)42)29-22-38-40(24-29)30-11-12-30)35(43)44-31-13-14-32-28(20-31)16-19-37-36(32)17-8-6-4-3-5-7-9-18-36/h8,10,13-15,17,20-22,24-25,30,37H,3-7,9,11-12,16,18-19,23H2,1-2H3/b17-8-/t25-,36?/m0/s1
• InChIKey: DVMIIZASDHAFDY-VONNSTITSA-N
• XLogP: 7.29
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of [(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 166697202) is [(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for [(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for [(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2N(C(=O)Oc2ccc3c(c2)CCNC32/C=C\CCCCCCC2)C[C@@H]1C.

What is the InChIKey of [(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is DVMIIZASDHAFDY-VONNSTITSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-25-23-39(34-21-27(10-15-33(34)41(25)26(2)42)29-22-38-40(24-29)30-11-12-30)35(43)44-31-13-14-32-28(20-31)16-19-37-36(32)17-8-6-4-3-5-7-9-18-36/h8,10,13-15,17,20-22,24-25,30,37H,3-7,9,11-12,16,18-19,23H2,1-2H3/b17-8-/t25-,36?/m0/s1.

What are the key properties of [(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

[(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 593.77 g/mol, XLogP of 7.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 166697202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).