methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate

C31H34N2O5 — CID 155541143

About methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate

methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate (PubChem CID 155541143) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate.

Molecular Properties

• Compound Name: methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate
• PubChem CID: 155541143
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate
• SMILES: CC[C@@]12C=C(C(=O)OC)n3c(c(c4ccccc43)CCN(/C=C/C(=O)OC)CCC1)[C@@H]2c1ccc(O)cc1
• InChI: InChI=1S/C31H34N2O5/c1-4-31-16-7-17-32(19-15-27(35)37-2)18-14-24-23-8-5-6-9-25(23)33(26(20-31)30(36)38-3)29(24)28(31)21-10-12-22(34)13-11-21/h5-6,8-13,15,19-20,28,34H,4,7,14,16-18H2,1-3H3/b19-15+/t28-,31-/m0/s1
• InChIKey: BOPUWEDTXMIGKB-PYSGXNTGSA-N
• XLogP: 5.23
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate?

The IUPAC name of methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate (CID 155541143) is methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate.

What is the SMILES notation for methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate?

The canonical SMILES for methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate is CC[C@@]12C=C(C(=O)OC)n3c(c(c4ccccc43)CCN(/C=C/C(=O)OC)CCC1)[C@@H]2c1ccc(O)cc1.

What is the InChIKey of methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate?

The InChIKey is BOPUWEDTXMIGKB-PYSGXNTGSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-4-31-16-7-17-32(19-15-27(35)37-2)18-14-24-23-8-5-6-9-25(23)33(26(20-31)30(36)38-3)29(24)28(31)21-10-12-22(34)13-11-21/h5-6,8-13,15,19-20,28,34H,4,7,14,16-18H2,1-3H3/b19-15+/t28-,31-/m0/s1.

What are the key properties of methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate?

methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11S,19S)-11-ethyl-19-(4-hydroxyphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6,9-pentaene-9-carboxylate is sourced from PubChem (CID 155541143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).