4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C28H25N2O4- — CID 163126657

About 4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 163126657) has the molecular formula C28H25N2O4- and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: 4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
• PubChem CID: 163126657
• Molecular Formula: C28H25N2O4-
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.18
• IUPAC Name: 4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
• SMILES: CC(C)(C)c1ccc2c(c1)C1c3ccccc3C2C2C(=O)N(c3ccc(N([O-])O)cc3)C(=O)C12
• InChI: InChI=1S/C28H25N2O4/c1-28(2,3)15-8-13-20-21(14-15)23-19-7-5-4-6-18(19)22(20)24-25(23)27(32)29(26(24)31)16-9-11-17(12-10-16)30(33)34/h4-14,22-25,33H,1-3H3/q-1
• InChIKey: VNBKWISCSJURPV-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?

The IUPAC name of 4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 163126657) is 4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for 4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?

The canonical SMILES for 4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is CC(C)(C)c1ccc2c(c1)C1c3ccccc3C2C2C(=O)N(c3ccc(N([O-])O)cc3)C(=O)C12.

What is the InChIKey of 4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?

The InChIKey is VNBKWISCSJURPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N2O4/c1-28(2,3)15-8-13-20-21(14-15)23-19-7-5-4-6-18(19)22(20)24-25(23)27(32)29(26(24)31)16-9-11-17(12-10-16)30(33)34/h4-14,22-25,33H,1-3H3/q-1.

What are the key properties of 4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?

4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 453.52 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-17-[4-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 163126657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).