3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide

C33H36N2O4 — CID 123313329

About 3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide

3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide (PubChem CID 123313329) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is 3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
• PubChem CID: 123313329
• Molecular Formula: C33H36N2O4
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.27
• IUPAC Name: 3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
• SMILES: COC1C=CC2C3Cc4ccc(C(=O)NCCc5ccc(-c6ccc(O)cc6)cc5)c(O)c4C2(CCN3C)C1
• InChI: InChI=1S/C33H36N2O4/c1-35-18-16-33-20-26(39-2)12-14-28(33)29(35)19-24-9-13-27(31(37)30(24)33)32(38)34-17-15-21-3-5-22(6-4-21)23-7-10-25(36)11-8-23/h3-14,26,28-29,36-37H,15-20H2,1-2H3,(H,34,38)
• InChIKey: DTKSCXLPTMJRDF-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
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 3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?

The IUPAC name of 3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide (CID 123313329) is 3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide.

What is the SMILES notation for 3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?

The canonical SMILES for 3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide is COC1C=CC2C3Cc4ccc(C(=O)NCCc5ccc(-c6ccc(O)cc6)cc5)c(O)c4C2(CCN3C)C1.

What is the InChIKey of 3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?

The InChIKey is DTKSCXLPTMJRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-35-18-16-33-20-26(39-2)12-14-28(33)29(35)19-24-9-13-27(31(37)30(24)33)32(38)34-17-15-21-3-5-22(6-4-21)23-7-10-25(36)11-8-23/h3-14,26,28-29,36-37H,15-20H2,1-2H3,(H,34,38).

What are the key properties of 3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?

3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide has a molecular weight of 524.66 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide is sourced from PubChem (CID 123313329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).