1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C34H35N3O5 — CID 71677034

About 1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 71677034) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is 1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: 1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 71677034
• Molecular Formula: C34H35N3O5
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.26
• IUPAC Name: 1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: COc1ccccc1N1CCN(CC(O)CN2C(=O)C3C4c5ccccc5C(C(C)=O)(c5ccccc54)C3C2=O)CC1
• InChI: InChI=1S/C34H35N3O5/c1-21(38)34-25-11-5-3-9-23(25)29(24-10-4-6-12-26(24)34)30-31(34)33(41)37(32(30)40)20-22(39)19-35-15-17-36(18-16-35)27-13-7-8-14-28(27)42-2/h3-14,22,29-31,39H,15-20H2,1-2H3
• InChIKey: BSKCHUWGIPJEQQ-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of 1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 71677034) is 1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for 1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for 1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COc1ccccc1N1CCN(CC(O)CN2C(=O)C3C4c5ccccc5C(C(C)=O)(c5ccccc54)C3C2=O)CC1.

What is the InChIKey of 1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is BSKCHUWGIPJEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-21(38)34-25-11-5-3-9-23(25)29(24-10-4-6-12-26(24)34)30-31(34)33(41)37(32(30)40)20-22(39)19-35-15-17-36(18-16-35)27-13-7-8-14-28(27)42-2/h3-14,22,29-31,39H,15-20H2,1-2H3.

What are the key properties of 1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 565.67 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 71677034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).